1-{7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 658567
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C1(C(=O)N2CC3(C(=O)N(Cc4cc(ccc4)C)CCC3)CC2)(CC1)C(=O)N
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C21H27N3O3/c1-15-4-2-5-16(12-15)13-23-10-3-6-20(18(23)26)9-11-24(14-20)19(27)21(7-8-21)17(22)25/h2,4-5,12H,3,6-11,13-14H2,1H3,(H2,22,25)
• InChIKey: YINJKHBRSLWQMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-{[7-(3-methylbenzyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.8992405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3274277
• LogD (pH = 7.4): 1.3274279
• Log P: 1.3274279
• 摩尔折射率: 101.9656 cm^3
• 极化性: 39.325966 Å^3
• 极化表面积: 83.71 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: 3
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.38
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 4