(1S,5R)-6-(cyclopropylmethyl)-3-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 429243
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cnc(nc1)c1ncccc1)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H25N5O/c27-21-17-6-7-18(26(21)12-15-4-5-15)14-25(13-17)11-16-9-23-20(24-10-16)19-3-1-2-8-22-19/h1-3,8-10,15,17-18H,4-7,11-14H2/t17-,18+/m0/s1
• InChIKey: URDCLXDEXYJWKV-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.09544842
• LogD (pH = 7.4): 1.587592
• Log P: 2.0072353
• 摩尔折射率: 113.6339 cm^3
• 极化性: 40.571877 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.12
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5