1-{[(3R,4R)-4-(hydroxymethyl)-1-(quinoline-3-carbonyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 716848
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)c2cc3c(nc2)cccc3)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C21H27N3O3/c25-14-18-13-24(12-17(18)11-23-7-5-19(26)6-8-23)21(27)16-9-15-3-1-2-4-20(15)22-10-16/h1-4,9-10,17-19,25-26H,5-8,11-14H2/t17-,18-/m1/s1
• InChIKey: SPSKFYZYZCQLMF-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-(quinoline-3-carbonyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-(quinoline-3-carbonyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-4-(hydroxymethyl)-1-(quinolin-3-ylcarbonyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981168
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2772806
• LogD (pH = 7.4): -1.5953448
• Log P: -0.19880164
• 摩尔折射率: 104.4462 cm^3
• 极化性: 41.341534 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.67
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4