4-chloro-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol

• ChemBase编号: 736825
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)O)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)O
• InChI: InChI=1S/C20H22ClN3O2/c21-16-4-6-19(25)18(8-16)20(26)24-12-15-3-5-17(24)13-23(11-15)10-14-2-1-7-22-9-14/h1-2,4,6-9,15,17,25H,3,5,10-13H2/t15-,17+/m0/s1
• InChIKey: VTSKKVSROQTSBN-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol
• IUPAC传统名: 4-chloro-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol
• 别名: 4-chloro-2-{[(1S*,5R*)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 7.283171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0371716
• LogD (pH = 7.4): 2.5082316
• Log P: 2.4783046
• 摩尔折射率: 102.0427 cm^3
• 极化性: 39.128796 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -1.98
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3