7-(cyclobutylmethyl)-N-(2-methylphenyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 443452
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)Nc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)Nc1ccccc1C
• InChI: InChI=1S/C21H29N3O2/c1-16-6-2-3-9-18(16)22-20(26)24-13-11-21(15-24)10-5-12-23(19(21)25)14-17-7-4-8-17/h2-3,6,9,17H,4-5,7-8,10-15H2,1H3,(H,22,26)
• InChIKey: BTVBYVZVWWSFTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-N-(2-methylphenyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: 7-(cyclobutylmethyl)-N-(2-methylphenyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: 7-(cyclobutylmethyl)-N-(2-methylphenyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.602463
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0152378
• LogD (pH = 7.4): 3.0152388
• Log P: 3.0152392
• 摩尔折射率: 103.5882 cm^3
• 极化性: 39.229523 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.27
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3