2-cyclopropyl-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 362800
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(Cc2cc(O)ccc2)CC(CNC(=O)CC2CC2)CC1
• Canonical SMILES: O=C(CC1CC1)NCC1CCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C17H24N2O2/c20-16-3-1-2-14(8-16)11-19-7-6-15(12-19)10-18-17(21)9-13-4-5-13/h1-3,8,13,15,20H,4-7,9-12H2,(H,18,21)
• InChIKey: MIOFXEXAUQVBTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-cyclopropyl-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: 2-cyclopropyl-N-{[1-(3-hydroxybenzyl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.478949
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1751094
• LogD (pH = 7.4): 0.57693297
• Log P: 1.4100338
• 摩尔折射率: 83.4997 cm^3
• 极化性: 32.462494 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 0.98
• LOG S: -1.56
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6