(3S,4R)-N,N-dimethyl-1-[2-(methylsulfanyl)pyridine-3-carbonyl]-4-propylpyrrolidin-3-amine

• ChemBase编号: 655481
• 分子式: C16H25N3OS
• 平均质量: 307.4542
• 单一同位素质量: 307.17183344
• SMILES: N1(C(=O)c2c(nccc2)SC)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cccnc1SC
• InChI: InChI=1S/C16H25N3OS/c1-5-7-12-10-19(11-14(12)18(2)3)16(20)13-8-6-9-17-15(13)21-4/h6,8-9,12,14H,5,7,10-11H2,1-4H3/t12-,14-/m1/s1
• InChIKey: LBQDCGOSZGKZKD-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-[2-(methylsulfanyl)pyridine-3-carbonyl]-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-1-[2-(methylsulfanyl)pyridine-3-carbonyl]-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-1-{[2-(methylthio)pyridin-3-yl]carbonyl}-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.61513364
• LogD (pH = 7.4): 0.95329356
• Log P: 2.6115477
• 摩尔折射率: 90.0494 cm^3
• 极化性: 34.539543 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: 1.66
• LOG S: -2.86
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5