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

• ChemBase编号: 469879
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(C(=O)c2c(cc(cc2)OC)OC)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• InChI: InChI=1S/C20H31N3O4/c1-21-6-8-22(9-7-21)11-15-12-23(13-16(15)14-24)20(25)18-5-4-17(26-2)10-19(18)27-3/h4-5,10,15-16,24H,6-9,11-14H2,1-3H3/t15-,16-/m1/s1
• InChIKey: HOLYFMKOMXEIBG-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0205345
• LogD (pH = 7.4): -1.2683712
• Log P: -0.14273883
• 摩尔折射率: 105.7771 cm^3
• 极化性: 40.68138 Å^3
• 极化表面积: 65.48 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: 1
• Log P: -0.6
• LOG S: -2.75
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 6