(3S,4S)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-(thiophene-3-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 511431
• 分子式: C15H22N2O3S
• 平均质量: 310.41178
• 单一同位素质量: 310.13511357
• SMILES: N1(C(=O)c2cscc2)C[C@H](N2CCC(CC2)CO)[C@H](C1)O
• Canonical SMILES: OCC1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)c1cscc1
• InChI: InChI=1S/C15H22N2O3S/c18-9-11-1-4-16(5-2-11)13-7-17(8-14(13)19)15(20)12-3-6-21-10-12/h3,6,10-11,13-14,18-19H,1-2,4-5,7-9H2/t13-,14-/m0/s1
• InChIKey: GYKKTJHZDDLQFL-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-(thiophene-3-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-(thiophene-3-carbonyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-[4-(hydroxymethyl)-1-piperidinyl]-1-(3-thienylcarbonyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.144011
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1466582
• LogD (pH = 7.4): -0.42156535
• Log P: 0.10689224
• 摩尔折射率: 82.2607 cm^3
• 极化性: 31.599634 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.2
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3