(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)-N-methyl-N-(propan-2-yl)pyrrolidine-1-sulfonamide

• ChemBase编号: 355638
• 分子式: C13H29N3O4S
• 平均质量: 323.45206
• 单一同位素质量: 323.18787742
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](C1)CO)CN(CCO)C)N(C(C)C)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)S(=O)(=O)N(C(C)C)C)C
• InChI: InChI=1S/C13H29N3O4S/c1-11(2)15(4)21(19,20)16-8-12(13(9-16)10-18)7-14(3)5-6-17/h11-13,17-18H,5-10H2,1-4H3/t12-,13-/m1/s1
• InChIKey: JFAWHYYAMCRATF-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)-N-methyl-N-(propan-2-yl)pyrrolidine-1-sulfonamide
• IUPAC传统名: (3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)-N-isopropyl-N-methylpyrrolidine-1-sulfonamide
• 别名: (3R*,4R*)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)-N-isopropyl-N-methyl-1-pyrrolidinesulfonamide

理论计算性质

JChem

• Acid pKa: 15.19461
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.1579275
• LogD (pH = 7.4): -3.5626056
• Log P: -1.9590728
• 摩尔折射率: 83.7589 cm^3
• 极化性: 33.600056 Å^3
• 极化表面积: 84.32 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: -1.82
• LOG S: -0.31
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 6