2-(3,4-dimethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 709114
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(=O)Cc2cc(c(cc2)OC)OC)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H30N2O4/c1-25-18-6-5-15(9-19(18)26-2)10-20(24)22-12-16(17(13-22)14-23)11-21-7-3-4-8-21/h5-6,9,16-17,23H,3-4,7-8,10-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: XNCLNOKYGUJTNL-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-[(3,4-dimethoxyphenyl)acetyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.972733
• LogD (pH = 7.4): -1.6413436
• Log P: 0.39610443
• 摩尔折射率: 101.3194 cm^3
• 极化性: 39.365097 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.55
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7