8-methyl-N-[2-(4-methylphenyl)propan-2-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 630850
• 分子式: C23H37N3O
• 平均质量: 371.55938
• 单一同位素质量: 371.29366282
• SMILES: N1(C(C(=O)NC(c2ccc(cc2)C)(C)C)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NC(c1ccc(cc1)C)(C)C)CCN(CC2)C
• InChI: InChI=1S/C23H37N3O/c1-6-13-26-17-23(11-14-25(5)15-12-23)16-20(26)21(27)24-22(3,4)19-9-7-18(2)8-10-19/h7-10,20H,6,11-17H2,1-5H3,(H,24,27)
• InChIKey: HFWCRSRTWAOMNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-[2-(4-methylphenyl)propan-2-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 8-methyl-N-[2-(4-methylphenyl)propan-2-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 8-methyl-N-[1-methyl-1-(4-methylphenyl)ethyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1949835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0356083
• LogD (pH = 7.4): -0.45544305
• Log P: 3.503094
• 摩尔折射率: 113.4559 cm^3
• 极化性: 44.385994 Å^3
• 极化表面积: 35.58 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: 3.48
• LOG S: -4.88
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5