2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethan-1-one

• ChemBase编号: 541265
• 分子式: C31H38N4O5
• 平均质量: 546.65722
• 单一同位素质量: 546.28422034
• SMILES: N1(C2CC(C1)(CC(C2)(C)C)C)C(=O)COc1c(cc(c2cc3c(OCO3)cc2)cc1)CN(Cc1nonc1C)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cc(ccc1OCC(=O)N1CC2(CC1CC(C2)(C)C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H38N4O5/c1-20-25(33-40-32-20)15-34(5)14-23-10-21(22-7-9-27-28(11-22)39-19-38-27)6-8-26(23)37-16-29(36)35-18-31(4)13-24(35)12-30(2,3)17-31/h6-11,24H,12-19H2,1-5H3
• InChIKey: MBUMVQWTZDZFLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethan-1-one
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethanone
• 别名: 1-{5-(1,3-benzodioxol-5-yl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)ethoxy]phenyl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 16.549606
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.2044244
• LogD (pH = 7.4): 3.8630168
• Log P: 3.8831923
• 摩尔折射率: 151.2947 cm^3
• 极化性: 59.77152 Å^3
• 极化表面积: 90.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.95
• LOG S: -4.06
• 极化表面积: 90.16 Å^2
• 可自由旋转的化学键: 8