(3R,4R)-3-cyclopropyl-4-methyl-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 784347
• 分子式: C13H19N3O2S
• 平均质量: 281.37386
• 单一同位素质量: 281.11979786
• SMILES: c1(nc(sc1)NC)C(=O)N1C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C13H19N3O2S/c1-8-5-16(7-13(8,18)9-3-4-9)11(17)10-6-19-12(14-2)15-10/h6,8-9,18H,3-5,7H2,1-2H3,(H,14,15)/t8-,13+/m1/s1
• InChIKey: AYNJCJDEZYNRAC-OQPBUACISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.931424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.91467106
• LogD (pH = 7.4): 0.91467863
• Log P: 0.9146789
• 摩尔折射率: 74.5402 cm^3
• 极化性: 27.895859 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.94
• LOG S: -1.76
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3