(1R,6S)-N-[2-chloro-5-(morpholin-4-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase编号: 379180
• 分子式: C19H27ClN4O2
• 平均质量: 378.89628
• 单一同位素质量: 378.1822538
• SMILES: C(=O)(N1C[C@@H]2N([C@H](CC1)CC2)C)Nc1cc(N2CCOCC2)ccc1Cl
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)Nc1cc(ccc1Cl)N1CCOCC1
• InChI: InChI=1S/C19H27ClN4O2/c1-22-14-2-3-16(22)13-24(7-6-14)19(25)21-18-12-15(4-5-17(18)20)23-8-10-26-11-9-23/h4-5,12,14,16H,2-3,6-11,13H2,1H3,(H,21,25)/t14-,16+/m0/s1
• InChIKey: KVDWSCCYMIWLOX-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-N-[2-chloro-5-(morpholin-4-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC传统名: (1R,6S)-N-[2-chloro-5-(morpholin-4-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• 别名: (1R*,6S*)-N-(2-chloro-5-morpholin-4-ylphenyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.989901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87346756
• LogD (pH = 7.4): 0.77971214
• Log P: 2.2507617
• 摩尔折射率: 105.4959 cm^3
• 极化性: 39.662697 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.44
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 2