1-{[(3R,4R)-1-(2,3-dimethoxybenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 381726
• 分子式: C20H30N2O5
• 平均质量: 378.4626
• 单一同位素质量: 378.21547207
• SMILES: N1(C(=O)c2c(c(OC)ccc2)OC)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)c1cccc(c1OC)OC
• InChI: InChI=1S/C20H30N2O5/c1-26-18-5-3-4-17(19(18)27-2)20(25)22-11-14(15(12-22)13-23)10-21-8-6-16(24)7-9-21/h3-5,14-16,23-24H,6-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: NVWVGUXGGRMALU-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.981168
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7447479
• LogD (pH = 7.4): -2.0617154
• Log P: -0.6717988
• 摩尔折射率: 103.4513 cm^3
• 极化性: 39.796997 Å^3
• 极化表面积: 82.47 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: 2
• Log P: -0.44
• LOG S: -2.89
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 6