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

• ChemBase编号: 650588
• 分子式: C20H30N2O5
• 平均质量: 378.4626
• 单一同位素质量: 378.21547207
• SMILES: N1(C(=O)c2cc(c(cc2)OC)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)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H30N2O5/c1-26-18-4-3-14(9-19(18)27-2)20(25)22-11-15(16(12-22)13-23)10-21-7-5-17(24)6-8-21/h3-4,9,15-17,23-24H,5-8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: XNYNTKDWMVEUKJ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-1-(3,4-dimethoxybenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-1-(3,4-dimethoxybenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-1-(3,4-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): -3.7667942
• LogD (pH = 7.4): -2.0957732
• Log P: -0.6717988
• 摩尔折射率: 103.4513 cm^3
• 极化性: 39.79436 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: -0.19
• LOG S: -3.11
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 6