(1S,5R)-6-(3-chlorobenzoyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 852097
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: N1(C(=O)c2cc(Cl)ccc2)[C@H]2CN(C(=O)c3cnccc3)C[C@@H](C1)CC2
• Canonical SMILES: Clc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C20H20ClN3O2/c21-17-5-1-3-15(9-17)20(26)24-12-14-6-7-18(24)13-23(11-14)19(25)16-4-2-8-22-10-16/h1-5,8-10,14,18H,6-7,11-13H2/t14-,18+/m0/s1
• InChIKey: YOQZNDDNDXHPDS-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-chlorobenzoyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-chlorobenzoyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-chlorobenzoyl)-3-(3-pyridinylcarbonyl)-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): 2.1509464
• LogD (pH = 7.4): 2.1558223
• Log P: 2.155885
• 摩尔折射率: 100.3909 cm^3
• 极化性: 38.01287 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.64
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2