2-(3-chlorophenoxy)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 326337
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: N1([C@H]2CN(c3ncccn3)C[C@@H](C1)CC2)C(=O)COc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C19H21ClN4O2/c20-15-3-1-4-17(9-15)26-13-18(25)24-11-14-5-6-16(24)12-23(10-14)19-21-7-2-8-22-19/h1-4,7-9,14,16H,5-6,10-13H2/t14-,16+/m0/s1
• InChIKey: XZRVZLKDHKYDJT-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenoxy)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(3-chlorophenoxy)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(3-chlorophenoxy)acetyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.540485
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5994594
• LogD (pH = 7.4): 2.6015866
• Log P: 2.6016138
• 摩尔折射率: 100.0065 cm^3
• 极化性: 38.172924 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.78
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4