(3S)-N,N-dimethyl-1-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}azepan-3-amine

• ChemBase编号: 330707
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: N1(C(=O)c2ccc(CSc3ncccc3)cc2)C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1ccc(cc1)CSc1ccccn1)C
• InChI: InChI=1S/C21H27N3OS/c1-23(2)19-7-4-6-14-24(15-19)21(25)18-11-9-17(10-12-18)16-26-20-8-3-5-13-22-20/h3,5,8-13,19H,4,6-7,14-16H2,1-2H3/t19-/m0/s1
• InChIKey: ADJSSEDWHJNDFV-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N,N-dimethyl-1-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}azepan-3-amine
• IUPAC传统名: (3S)-N,N-dimethyl-1-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}azepan-3-amine
• 别名: (3S)-N,N-dimethyl-1-{4-[(pyridin-2-ylthio)methyl]benzoyl}azepan-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.62207055
• LogD (pH = 7.4): 2.2191348
• Log P: 3.8257134
• 摩尔折射率: 110.3384 cm^3
• 极化性: 42.294632 Å^3
• 极化表面积: 36.44 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: 1.8
• LOG S: -3.43
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5