N-[(3S,4R)-1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 790063
• 分子式: C16H27N3O3S2
• 平均质量: 373.53388
• 单一同位素质量: 373.14938374
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1sc(nc1C)C(C)C)C
• InChI: InChI=1S/C16H27N3O3S2/c1-9(2)12-7-19(8-13(12)18-24(6,21)22)16(20)14-11(5)17-15(23-14)10(3)4/h9-10,12-13,18H,7-8H2,1-6H3/t12-,13+/m0/s1
• InChIKey: RORKBSBVQCAHIH-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.39949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2363825
• LogD (pH = 7.4): 1.2360566
• Log P: 1.2364422
• 摩尔折射率: 95.2831 cm^3
• 极化性: 37.555153 Å^3
• 极化表面积: 79.37 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.74
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4