N-{1-[(3-methylphenyl)methyl]cyclopropyl}spiro[2.2]pentane-1-carboxamide

• ChemBase编号: 408944
• 分子式: C17H21NO
• 平均质量: 255.35474
• 单一同位素质量: 255.1623143
• SMILES: C12(C(C1)C(=O)NC1(CC1)Cc1cc(ccc1)C)CC2
• Canonical SMILES: O=C(C1CC21CC2)NC1(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C17H21NO/c1-12-3-2-4-13(9-12)10-17(7-8-17)18-15(19)14-11-16(14)5-6-16/h2-4,9,14H,5-8,10-11H2,1H3,(H,18,19)
• InChIKey: UNCDDZKZOFSOLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-methylphenyl)methyl]cyclopropyl}spiro[2.2]pentane-1-carboxamide
• IUPAC传统名: N-{1-[(3-methylphenyl)methyl]cyclopropyl}spiro[2.2]pentane-1-carboxamide
• 别名: N-[1-(3-methylbenzyl)cyclopropyl]spiro[2.2]pentane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.763427
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.012413
• LogD (pH = 7.4): 3.0124133
• Log P: 3.0124133
• 摩尔折射率: 75.4929 cm^3
• 极化性: 29.536226 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.29
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 4