1-(3,4-dimethoxyphenyl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]cyclopentane-1-carboxamide

• ChemBase编号: 597543
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C1(C(=O)NCC2(CCNC2)O)(c2cc(c(cc2)OC)OC)CCCC1
• Canonical SMILES: COc1cc(ccc1OC)C1(CCCC1)C(=O)NCC1(O)CNCC1
• InChI: InChI=1S/C19H28N2O4/c1-24-15-6-5-14(11-16(15)25-2)19(7-3-4-8-19)17(22)21-13-18(23)9-10-20-12-18/h5-6,11,20,23H,3-4,7-10,12-13H2,1-2H3,(H,21,22)
• InChIKey: STIVUHLAEDOBMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethoxyphenyl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]cyclopentane-1-carboxamide
• IUPAC传统名: 1-(3,4-dimethoxyphenyl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]cyclopentane-1-carboxamide
• 别名: 1-(3,4-dimethoxyphenyl)-N-[(3-hydroxy-3-pyrrolidinyl)methyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.982771
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1790695
• LogD (pH = 7.4): -1.772123
• Log P: 1.0542622
• 摩尔折射率: 94.9591 cm^3
• 极化性: 37.52585 Å^3
• 极化表面积: 79.82 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: 3
• Log P: 0.79
• LOG S: -2.42
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 6