3-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-propylbenzamide

• ChemBase编号: 491691
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(N1C[C@@H](C[C@H]1CO)N(C)C)c1cc(C(=O)NCCC)ccc1
• Canonical SMILES: CCCNC(=O)c1cccc(c1)S(=O)(=O)N1C[C@@H](C[C@H]1CO)N(C)C
• InChI: InChI=1S/C17H27N3O4S/c1-4-8-18-17(22)13-6-5-7-16(9-13)25(23,24)20-11-14(19(2)3)10-15(20)12-21/h5-7,9,14-15,21H,4,8,10-12H2,1-3H3,(H,18,22)/t14-,15+/m1/s1
• InChIKey: KOMYOBJGDUKFFF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-propylbenzamide
• IUPAC传统名: 3-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-ylsulfonyl]-N-propylbenzamide
• 别名: 3-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 13.973832
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7791616
• LogD (pH = 7.4): -0.10151282
• Log P: 0.3167869
• 摩尔折射率: 97.8052 cm^3
• 极化性: 38.304127 Å^3
• 极化表面积: 89.95 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: -2.64
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6