2-[2-(morpholin-4-ylmethyl)-4-(pyrazin-2-yl)phenoxy]-1-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethan-1-one

• ChemBase编号: 328690
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: N1(C2CC(C1)(CC(C2)(C)C)C)C(=O)COc1c(cc(c2nccnc2)cc1)CN1CCOCC1
• Canonical SMILES: O=C(N1CC2(CC1CC(C2)(C)C)C)COc1ccc(cc1CN1CCOCC1)c1cnccn1
• InChI: InChI=1S/C27H36N4O3/c1-26(2)13-22-14-27(3,18-26)19-31(22)25(32)17-34-24-5-4-20(23-15-28-6-7-29-23)12-21(24)16-30-8-10-33-11-9-30/h4-7,12,15,22H,8-11,13-14,16-19H2,1-3H3
• InChIKey: CEUOMJJSRJLTMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(morpholin-4-ylmethyl)-4-(pyrazin-2-yl)phenoxy]-1-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethan-1-one
• IUPAC传统名: 2-[2-(morpholin-4-ylmethyl)-4-(pyrazin-2-yl)phenoxy]-1-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethanone
• 别名: 1,3,3-trimethyl-6-{[2-(4-morpholinylmethyl)-4-(2-pyrazinyl)phenoxy]acetyl}-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 极化性: 52.70808 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.549606
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6508168
• LogD (pH = 7.4): 2.4365203
• Log P: 2.4658034
• 摩尔折射率: 130.864 cm^3

Provided by Chembridge

• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 3.54
• LOG S: -2.62