(1S,5R)-N-butyl-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 667366
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)NCCCC)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: CCCCNC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C18H26N4O2/c1-2-3-9-20-18(24)21-11-14-7-8-16(13-21)22(17(14)23)12-15-6-4-5-10-19-15/h4-6,10,14,16H,2-3,7-9,11-13H2,1H3,(H,20,24)/t14-,16+/m0/s1
• InChIKey: DRJDKDPZISKVBP-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-butyl-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-butyl-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-butyl-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.126193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95936257
• LogD (pH = 7.4): 0.9768083
• Log P: 0.9770357
• 摩尔折射率: 91.1845 cm^3
• 极化性: 35.47322 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 1.32
• LOG S: -1.44
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5