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

• ChemBase编号: 790110
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)c2c(cc(cc2)OC)OC)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCC1
• InChI: InChI=1S/C19H28N2O4/c1-24-16-5-6-17(18(9-16)25-2)19(23)21-11-14(15(12-21)13-22)10-20-7-3-4-8-20/h5-6,9,14-15,22H,3-4,7-8,10-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: SRAAJEHLGMNHKQ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2,4-dimethoxybenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2,4-dimethoxybenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2,4-dimethoxybenzoyl)-4-(pyrrolidin-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): -2.9440181
• LogD (pH = 7.4): -1.5900509
• Log P: 0.41593906
• 摩尔折射率: 97.268 cm^3
• 极化性: 37.314953 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: 0.77
• LOG S: -2.4
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6