(1S,5R)-3-(2H-1,3-benzodioxol-5-ylmethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 646647
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc2c(OCO2)cc1)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23N3O3/c25-21-16-5-6-18(24(21)12-17-3-1-2-8-22-17)13-23(11-16)10-15-4-7-19-20(9-15)27-14-26-19/h1-4,7-9,16,18H,5-6,10-14H2/t16-,18+/m0/s1
• InChIKey: ZZAKFWCNSAFRQB-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2H-1,3-benzodioxol-5-ylmethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2H-1,3-benzodioxol-5-ylmethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(1,3-benzodioxol-5-ylmethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.024095124
• LogD (pH = 7.4): 1.6057351
• Log P: 1.8838184
• 摩尔折射率: 99.8458 cm^3
• 极化性: 39.33534 Å^3

Provided by Chembridge

• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -1.97