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

• ChemBase编号: 619034
• 分子式: C20H22ClN3O
• 平均质量: 355.86118
• 单一同位素质量: 355.14514002
• SMILES: N1(C(=O)c2cc(Cl)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: Clc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C20H22ClN3O/c21-18-3-1-2-17(10-18)20(25)24-13-16-4-5-19(24)14-23(12-16)11-15-6-8-22-9-7-15/h1-3,6-10,16,19H,4-5,11-14H2/t16-,19+/m0/s1
• InChIKey: HBPMSSKNJFXDPU-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-chlorobenzoyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-chlorobenzoyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-chlorobenzoyl)-3-(4-pyridinylmethyl)-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): 0.4927578
• LogD (pH = 7.4): 2.231521
• Log P: 2.7992892
• 摩尔折射率: 100.0618 cm^3
• 极化性: 38.516678 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.14
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3