3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-methoxybenzene-1-sulfonamide

• ChemBase编号: 865016
• 分子式: C18H27N3O5S
• 平均质量: 397.48908
• 单一同位素质量: 397.16714198
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2OC)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1cc(ccc1OC)S(=O)(=O)N
• InChI: InChI=1S/C18H27N3O5S/c1-26-17-5-4-15(27(19,24)25)8-16(17)18(23)21-10-13(14(11-21)12-22)9-20-6-2-3-7-20/h4-5,8,13-14,22H,2-3,6-7,9-12H2,1H3,(H2,19,24,25)/t13-,14-/m1/s1
• InChIKey: BFHDTWBWIMBUMV-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-methoxybenzene-1-sulfonamide
• IUPAC传统名: 3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-methoxybenzenesulfonamide
• 别名: 3-{[(3R*,4R*)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-4-methoxybenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.288326
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.1686945
• LogD (pH = 7.4): -2.7880561
• Log P: -1.0832053
• 摩尔折射率: 102.9627 cm^3
• 极化性: 40.132923 Å^3
• 极化表面积: 113.17 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: 6
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.64
• 极化表面积: 113.17 Å^2
• 可自由旋转的化学键: 6