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

• ChemBase编号: 705192
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2C)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C18H27N3O4S/c1-13-4-5-16(26(19,24)25)8-17(13)18(23)21-10-14(15(11-21)12-22)9-20-6-2-3-7-20/h4-5,8,14-15,22H,2-3,6-7,9-12H2,1H3,(H2,19,24,25)/t14-,15-/m1/s1
• InChIKey: GJWXLFAVAYYNPH-HUUCEWRRSA-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-methylbenzene-1-sulfonamide
• IUPAC传统名: 3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-methylbenzenesulfonamide
• 别名: 3-{[(3R*,4R*)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-4-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.255956
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.507368
• LogD (pH = 7.4): -2.149458
• Log P: -0.4319124
• 摩尔折射率: 101.5407 cm^3
• 极化性: 39.34669 Å^3
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.49
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 5