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

• ChemBase编号: 631815
• 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[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1)O
• InChI: InChI=1S/C20H22ClN3O2/c21-15-5-7-19(25)18(9-15)20(26)24-11-14-4-6-17(13-24)23(10-14)12-16-3-1-2-8-22-16/h1-3,5,7-9,14,17,25H,4,6,10-13H2/t14-,17-/m1/s1
• InChIKey: JAJAZPHJEMMNJT-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.71271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8508222
• LogD (pH = 7.4): 2.926408
• Log P: 2.9051905
• 摩尔折射率: 101.5205 cm^3
• 极化性: 39.12965 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