[(3R,4R)-1-(2,3-dimethoxybenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 494497
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(=O)c2c(c(OC)ccc2)OC)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cccc(c1OC)OC
• InChI: InChI=1S/C20H30N2O4/c1-25-18-8-6-7-17(19(18)26-2)20(24)22-12-15(16(13-22)14-23)11-21-9-4-3-5-10-21/h6-8,15-16,23H,3-5,9-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: PPCBSAIJJISENC-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2,3-dimethoxybenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2,3-dimethoxybenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2,3-dimethoxybenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4545674
• LogD (pH = 7.4): -1.0074267
• Log P: 0.8605077
• 摩尔折射率: 101.869 cm^3
• 极化性: 39.1547 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.04
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6