2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-{spiro[indene-1,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase编号: 371525
• 分子式: C34H34N4O5
• 平均质量: 578.65756
• 单一同位素质量: 578.25292021
• SMILES: c1(nonc1C)CN(Cc1cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)N1CCC2(C=Cc3c2cccc3)CC1)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cc(ccc1OCC(=O)N1CCC2(CC1)C=Cc1c2cccc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H34N4O5/c1-23-29(36-43-35-23)20-37(2)19-27-17-25(26-8-10-31-32(18-26)42-22-41-31)7-9-30(27)40-21-33(39)38-15-13-34(14-16-38)12-11-24-5-3-4-6-28(24)34/h3-12,17-18H,13-16,19-22H2,1-2H3
• InChIKey: OVBNDDZTPGIGCF-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-{spiro[indene-1,4'-piperidine]-1'-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-{spiro[indene-1,4'-piperidine]-1'-yl}ethanone
• 别名: 1-{5-(1,3-benzodioxol-5-yl)-2-[2-oxo-2-(1'H-spiro[indene-1,4'-piperidin]-1'-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: 16.585415
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.3349257
• LogD (pH = 7.4): 3.993518
• Log P: 4.013694
• 摩尔折射率: 164.336 cm^3
• 极化性: 63.66913 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: 4.57
• LOG S: -4.78
• 极化表面积: 90.16 Å^2
• 可自由旋转的化学键: 8