6-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 792858
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)c1ncc(C(=O)NCc2nc(cs2)CC)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C18H25N5O2S/c1-4-13-11-26-17(21-13)8-20-18(25)12-5-6-16(19-7-12)23-9-14(22(2)3)15(24)10-23/h5-7,11,14-15,24H,4,8-10H2,1-3H3,(H,20,25)/t14-,15-/m0/s1
• InChIKey: SSMFJLYYOJXTAL-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: 6-[(3S*,4S*)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.928528
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.824488
• LogD (pH = 7.4): -0.0742087
• Log P: 1.0972812
• 摩尔折射率: 102.6675 cm^3
• 极化性: 38.718304 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.68
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6