N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-2-(pyrrolidin-3-yl)acetamide

• ChemBase编号: 396449
• 分子式: C16H21ClN2O
• 平均质量: 292.80374
• 单一同位素质量: 292.13424098
• SMILES: C1(CC1)(c1ccc(cc1)Cl)CNC(=O)CC1CNCC1
• Canonical SMILES: O=C(CC1CNCC1)NCC1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H21ClN2O/c17-14-3-1-13(2-4-14)16(6-7-16)11-19-15(20)9-12-5-8-18-10-12/h1-4,12,18H,5-11H2,(H,19,20)
• InChIKey: INYJRFYQDSLLDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-2-(pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-2-(pyrrolidin-3-yl)acetamide
• 别名: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-2-pyrrolidin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.135018
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.2253275
• LogD (pH = 7.4): -1.1329095
• Log P: 2.015379
• 摩尔折射率: 80.9312 cm^3
• 极化性: 31.879374 Å^3
• 极化表面积: 41.13 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: 2
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.08
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 5