N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide

• ChemBase编号: 825186
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: C1(CC1)(C(=O)NCC1(CCNC1)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)NCC1(O)CNCC1
• InChI: InChI=1S/C16H22N2O3/c1-21-13-4-2-12(3-5-13)16(6-7-16)14(19)18-11-15(20)8-9-17-10-15/h2-5,17,20H,6-11H2,1H3,(H,18,19)
• InChIKey: NUSLDKZACZYZHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
• 别名: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-1-(4-methoxyphenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.985785
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9105353
• LogD (pH = 7.4): -2.5035892
• Log P: 0.32279614
• 摩尔折射率: 79.2939 cm^3
• 极化性: 31.318588 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.16
• LOG S: -2.49
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5