5-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidine-1-carbonyl]-N,4-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 399949
• 分子式: C15H24N4OS
• 平均质量: 308.44226
• 单一同位素质量: 308.16708241
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N(C)C)C2CC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1sc(c(n1)C)C(=O)N1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C15H24N4OS/c1-9-13(21-15(16-2)17-9)14(20)19-7-11(10-5-6-10)12(8-19)18(3)4/h10-12H,5-8H2,1-4H3,(H,16,17)/t11-,12+/m1/s1
• InChIKey: PLRYLFMPNRKBPA-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidine-1-carbonyl]-N,4-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidine-1-carbonyl]-N,4-dimethyl-1,3-thiazol-2-amine
• 别名: 5-{[(3S*,4R*)-3-cyclopropyl-4-(dimethylamino)-1-pyrrolidinyl]carbonyl}-N,4-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.8399935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1684802
• LogD (pH = 7.4): -0.6074327
• Log P: 1.0649005
• 摩尔折射率: 86.5304 cm^3
• 极化性: 32.353912 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: -0.24
• LOG S: -2.56
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4