(1S,5R)-6-(cyclopropylmethyl)-3-{[4-(1H-imidazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 718198
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(n2cncc2)cc1)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)Cc1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C21H26N4O/c26-21-18-5-8-20(25(21)12-17-1-2-17)14-23(13-18)11-16-3-6-19(7-4-16)24-10-9-22-15-24/h3-4,6-7,9-10,15,17-18,20H,1-2,5,8,11-14H2/t18-,20+/m0/s1
• InChIKey: BSXJUFLFPIYUOD-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{[4-(1H-imidazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{[4-(imidazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[4-(1H-imidazol-1-yl)benzyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1017323
• LogD (pH = 7.4): 1.0732905
• Log P: 2.2160542
• 摩尔折射率: 112.0358 cm^3
• 极化性: 40.06525 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.66
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5