(1S,5R)-6-[4-(2-methylpropyl)benzoyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 384169
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1(C(=O)c2ccc(cc2)CC(C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)C
• InChI: InChI=1S/C24H31N3O/c1-18(2)12-19-5-8-22(9-6-19)24(28)27-16-21-7-10-23(27)17-26(15-21)14-20-4-3-11-25-13-20/h3-6,8-9,11,13,18,21,23H,7,10,12,14-17H2,1-2H3/t21-,23+/m0/s1
• InChIKey: VCOAOPGYPMEDSD-JTHBVZDNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[4-(2-methylpropyl)benzoyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[4-(2-methylpropyl)benzoyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-isobutylbenzoyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.611952
• LogD (pH = 7.4): 3.3419018
• Log P: 3.8848224
• 摩尔折射率: 114.0488 cm^3
• 极化性: 43.959473 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.22
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5