(1S,5R)-3-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 787016
• 分子式: C20H23N5O2S
• 平均质量: 397.49392
• 单一同位素质量: 397.157246
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(nc(nc3)C3CC3)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C20H23N5O2S/c1-12-17(6-21-18(23-12)13-2-3-13)20(27)24-7-14-4-5-16(9-24)25(19(14)26)8-15-10-28-11-22-15/h6,10-11,13-14,16H,2-5,7-9H2,1H3/t14-,16+/m0/s1
• InChIKey: NEHVVHGIGZTOIS-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-cyclopropyl-4-methylpyrimidin-5-yl)carbonyl]-6-(1,3-thiazol-4-ylmethyl)-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): 0.92888653
• LogD (pH = 7.4): 0.9291414
• Log P: 0.9291447
• 摩尔折射率: 105.0527 cm^3
• 极化性: 39.784126 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: -0.83
• LOG S: -2.7
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4