N-[(3R,4S)-1-(4,6-dimethylpyridine-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 407504
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: N1(C(=O)c2c(cc(nc2)C)C)C[C@@H]([C@@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: Cc1ncc(c(c1)C)C(=O)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C16H25N3O3S/c1-10(2)14-8-19(9-15(14)18-23(5,21)22)16(20)13-7-17-12(4)6-11(13)3/h6-7,10,14-15,18H,8-9H2,1-5H3/t14-,15+/m1/s1
• InChIKey: CKBBZWFAKYAIFV-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(4,6-dimethylpyridine-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-(4,6-dimethylpyridine-3-carbonyl)-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-1-[(4,6-dimethyl-3-pyridinyl)carbonyl]-4-isopropyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.399721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15033098
• LogD (pH = 7.4): 0.37022024
• Log P: 0.37437215
• 摩尔折射率: 89.5328 cm^3
• 极化性: 35.144943 Å^3
• 极化表面积: 79.37 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: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.09
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3