6-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 581003
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(c2nc(C(=O)O)ccc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C18H27N3O4/c22-11-13-4-6-20(7-5-13)8-14-9-21(10-15(14)12-23)17-3-1-2-16(19-17)18(24)25/h1-3,13-15,22-23H,4-12H2,(H,24,25)/t14-,15-/m1/s1
• InChIKey: MISFFMKMYBNFPD-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 6-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-1-yl]pyridine-2-carboxylic acid
• 别名: 6-((3R*,4R*)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-1-yl)pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6723084
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.5364625
• LogD (pH = 7.4): -2.4688287
• Log P: -2.4299242
• 摩尔折射率: 95.9405 cm^3
• 极化性: 36.3485 Å^3
• 极化表面积: 97.13 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: 3
• Log P: -0.84
• LOG S: -1.03
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 6