N-[(3S,4R)-1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 383299
• 分子式: C14H25ClN4O2S2
• 平均质量: 380.9569
• 单一同位素质量: 380.11074574
• SMILES: n1c(sc(c1Cl)CN1C[C@H]([C@@H](C1)C(C)C)NS(=O)(=O)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1sc(nc1Cl)N(C)C)C
• InChI: InChI=1S/C14H25ClN4O2S2/c1-9(2)10-6-19(7-11(10)17-23(5,20)21)8-12-13(15)16-14(22-12)18(3)4/h9-11,17H,6-8H2,1-5H3/t10-,11+/m0/s1
• InChIKey: GJZMOGQZCKRTLO-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.453176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40252116
• LogD (pH = 7.4): 1.8240764
• Log P: 1.9984053
• 摩尔折射率: 96.4884 cm^3
• 极化性: 37.64696 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.85
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5