3-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-4-methylbenzene-1-sulfonamide

• ChemBase编号: 667818
• 分子式: C18H29N3O5S
• 平均质量: 399.50496
• 单一同位素质量: 399.18279204
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2C)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(ccc1C)S(=O)(=O)N)C
• InChI: InChI=1S/C18H29N3O5S/c1-13-4-5-16(27(19,24)25)8-17(13)18(23)21-10-14(15(11-21)12-22)9-20(2)6-7-26-3/h4-5,8,14-15,22H,6-7,9-12H2,1-3H3,(H2,19,24,25)/t14-,15-/m1/s1
• InChIKey: NXFLDJQIBYPNTR-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-4-methylbenzene-1-sulfonamide
• IUPAC传统名: 3-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-4-methylbenzenesulfonamide
• 别名: 3-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl)carbonyl]-4-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.212526
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7696815
• LogD (pH = 7.4): -2.148276
• Log P: -0.82308054
• 摩尔折射率: 105.0432 cm^3
• 极化性: 40.78874 Å^3
• 极化表面积: 113.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.46
• LOG S: -1.32
• 极化表面积: 113.17 Å^2
• 可自由旋转的化学键: 8