8-(cyclopropylmethyl)-N-[(4-methylphenyl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 338327
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)NCc1ccc(cc1)C)CCC2)CC1CC1
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C22H31N3O2/c1-17-3-5-18(6-4-17)13-23-21(27)24-12-2-10-22(15-24)11-9-20(26)25(16-22)14-19-7-8-19/h3-6,19H,2,7-16H2,1H3,(H,23,27)
• InChIKey: OFBVOZNBGYJFJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclopropylmethyl)-N-[(4-methylphenyl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: 8-(cyclopropylmethyl)-N-[(4-methylphenyl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: 8-(cyclopropylmethyl)-N-(4-methylbenzyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.358221
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3661163
• LogD (pH = 7.4): 2.366117
• Log P: 2.366117
• 摩尔折射率: 106.4366 cm^3
• 极化性: 41.079292 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.41
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4