(2R)-N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}pyrrolidine-2-carboxamide

• ChemBase编号: 703395
• 分子式: C16H24N2OS
• 平均质量: 292.43956
• 单一同位素质量: 292.1609344
• SMILES: C(=O)(N(CCCSc1ccc(cc1)C)C)[C@@H]1NCCC1
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)[C@H]1CCCN1)C
• InChI: InChI=1S/C16H24N2OS/c1-13-6-8-14(9-7-13)20-12-4-11-18(2)16(19)15-5-3-10-17-15/h6-9,15,17H,3-5,10-12H2,1-2H3/t15-/m1/s1
• InChIKey: KSRHWUTWKRBBQB-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}pyrrolidine-2-carboxamide
• 别名: N-methyl-N-{3-[(4-methylphenyl)thio]propyl}-D-prolinamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7641971
• LogD (pH = 7.4): 0.08413515
• Log P: 2.4428093
• 摩尔折射率: 86.4836 cm^3
• 极化性: 33.722878 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.25
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6