(1R,6S)-9-methyl-N-[3-(methylsulfanyl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase编号: 454698
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: C(=O)(N1C[C@@H]2N([C@H](CC1)CC2)C)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1CC[C@H]2N([C@@H](C1)CC2)C
• InChI: InChI=1S/C16H23N3OS/c1-18-13-6-7-14(18)11-19(9-8-13)16(20)17-12-4-3-5-15(10-12)21-2/h3-5,10,13-14H,6-9,11H2,1-2H3,(H,17,20)/t13-,14+/m0/s1
• InChIKey: RANJRSQPDPEOPS-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-N-[3-(methylsulfanyl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC传统名: (1R,6S)-9-methyl-N-[3-(methylsulfanyl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• 别名: (1R*,6S*)-9-methyl-N-[3-(methylthio)phenyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.188997
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.75378394
• LogD (pH = 7.4): 0.88934916
• Log P: 2.3853908
• 摩尔折射率: 89.9469 cm^3
• 极化性: 34.18646 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.24
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2