(3S,4R)-3-(dimethylamino)-N-[2-(methylsulfanyl)phenyl]-4-(propan-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 782714
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: N1(C(=O)Nc2c(SC)cccc2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CSc1ccccc1NC(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C17H27N3OS/c1-12(2)13-10-20(11-15(13)19(3)4)17(21)18-14-8-6-7-9-16(14)22-5/h6-9,12-13,15H,10-11H2,1-5H3,(H,18,21)/t13-,15+/m0/s1
• InChIKey: RUBVCNZGUJOFHO-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-(dimethylamino)-N-[2-(methylsulfanyl)phenyl]-4-(propan-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-(dimethylamino)-4-isopropyl-N-[2-(methylsulfanyl)phenyl]pyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-(dimethylamino)-4-isopropyl-N-[2-(methylthio)phenyl]-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.451291
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.10212751
• LogD (pH = 7.4): 1.4590863
• Log P: 3.1307375
• 摩尔折射率: 96.3017 cm^3
• 极化性: 36.76427 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.42
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4