1-[(1R,5R)-6-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 823355
• 分子式: C20H23ClN4O
• 平均质量: 370.87582
• 单一同位素质量: 370.15603906
• SMILES: N1(C(=O)C)C[C@@H]2N(Cc3cnc(nc3)c3ccc(cc3)Cl)C[C@H](C1)CC2
• Canonical SMILES: Clc1ccc(cc1)c1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C20H23ClN4O/c1-14(26)24-10-15-2-7-19(13-24)25(11-15)12-16-8-22-20(23-9-16)17-3-5-18(21)6-4-17/h3-6,8-9,15,19H,2,7,10-13H2,1H3/t15-,19+/m0/s1
• InChIKey: KYOZFLOQJGTDAJ-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-{[2-(4-chlorophenyl)-5-pyrimidinyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30661425
• LogD (pH = 7.4): 2.0472898
• Log P: 2.6022582
• 摩尔折射率: 113.6236 cm^3
• 极化性: 40.367992 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.77
• LOG S: -4.27
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3