(1S,5R)-6-(cyclobutylmethyl)-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 699344
• 分子式: C20H30N4OS
• 平均质量: 374.5434
• 单一同位素质量: 374.2140326
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1sc(nc1)N1CCCC1)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C20H30N4OS/c25-19-16-6-7-17(24(19)11-15-4-3-5-15)13-22(12-16)14-18-10-21-20(26-18)23-8-1-2-9-23/h10,15-17H,1-9,11-14H2/t16-,17+/m0/s1
• InChIKey: OIVWLKFWXXQBMU-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 极化性: 40.370136 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9552276
• LogD (pH = 7.4): 2.5663188
• Log P: 2.8867817
• 摩尔折射率: 105.1238 cm^3

Provided by Chembridge

• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.26