(1S,5R)-N-(naphthalen-1-yl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

• ChemBase编号: 603691
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: N1(C(=O)Nc2c3c(ccc2)cccc3)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@@H]2CCC[C@H](C1)C(=O)N2)Nc1cccc2c1cccc2
• InChI: InChI=1S/C19H21N3O2/c23-18-14-7-3-8-15(20-18)12-22(11-14)19(24)21-17-10-4-6-13-5-1-2-9-16(13)17/h1-2,4-6,9-10,14-15H,3,7-8,11-12H2,(H,20,23)(H,21,24)/t14-,15+/m1/s1
• InChIKey: GGOUGVJLXDKNGF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(naphthalen-1-yl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-(naphthalen-1-yl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• 别名: (1S*,5R*)-N-1-naphthyl-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.7130785
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2928019
• LogD (pH = 7.4): 2.2928
• Log P: 2.2928019
• 摩尔折射率: 93.0903 cm^3
• 极化性: 36.491497 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.72
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 1