4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase编号: 826072
• 分子式: C14H27N3O4S
• 平均质量: 333.44688
• 单一同位素质量: 333.17222736
• SMILES: S(=O)(=O)(N)CCCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C14H27N3O4S/c15-22(20,21)7-3-4-14(19)17-9-12(13(10-17)11-18)8-16-5-1-2-6-16/h12-13,18H,1-11H2,(H2,15,20,21)/t12-,13-/m1/s1
• InChIKey: GQCWPYFBSWDTOF-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-oxobutane-1-sulfonamide
• 别名: 4-[(3R*,4R*)-3-(hydroxymethyl)-4-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]-4-oxo-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.703286
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.6477594
• LogD (pH = 7.4): -4.3163114
• Log P: -2.2789502
• 摩尔折射率: 84.7571 cm^3
• 极化性: 33.801735 Å^3
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.6
• LOG S: -1.57
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 7