4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine

• ChemBase编号: 551267
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(nc(sc1)NC)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C18H24N4OS/c1-12-5-7-13(8-6-12)14-9-22(10-16(14)21(3)4)17(23)15-11-24-18(19-2)20-15/h5-8,11,14,16H,9-10H2,1-4H3,(H,19,20)/t14-,16+/m0/s1
• InChIKey: KBSPASXBRYLJPQ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine
• 别名: 4-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]carbonyl}-N-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.207962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34361783
• LogD (pH = 7.4): 1.3997608
• Log P: 2.5663047
• 摩尔折射率: 99.5716 cm^3
• 极化性: 37.13016 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.27
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4