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

• ChemBase编号: 663373
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)NCc1ccc(cc1)OC)CCC2)CC1CC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C22H31N3O3/c1-28-19-7-5-17(6-8-19)13-23-21(27)24-12-2-10-22(15-24)11-9-20(26)25(16-22)14-18-3-4-18/h5-8,18H,2-4,9-16H2,1H3,(H,23,27)
• InChIKey: XUYPJPRCKQUJMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.124174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6950235
• LogD (pH = 7.4): 1.6950243
• Log P: 1.6950243
• 摩尔折射率: 107.8586 cm^3
• 极化性: 41.83949 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.05
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5