4-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 657147
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)N)cc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H27N3O4S/c19-26(24,25)17-6-4-14(5-7-17)18(23)21-11-15(16(12-21)13-22)10-20-8-2-1-3-9-20/h4-7,15-16,22H,1-3,8-13H2,(H2,19,24,25)/t15-,16-/m1/s1
• InChIKey: PNVFTEPCIBDJBW-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.031562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5336955
• LogD (pH = 7.4): -2.0884898
• Log P: -0.5680453
• 摩尔折射率: 101.1005 cm^3
• 极化性: 39.420692 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: -0.78
• LOG S: -2.62
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 5