N-{4-[(2-methoxyethyl)carbamoyl]phenyl}-2-methyl-2,7-diazaspiro[4.5]decane-7-carboxamide

• ChemBase编号: 542215
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(N1CC2(CN(CC2)C)CCC1)Nc1ccc(C(=O)NCCOC)cc1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)NC(=O)N1CCCC2(C1)CCN(C2)C
• InChI: InChI=1S/C20H30N4O3/c1-23-12-9-20(14-23)8-3-11-24(15-20)19(26)22-17-6-4-16(5-7-17)18(25)21-10-13-27-2/h4-7H,3,8-15H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: BRCRIXUIDOQAPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(2-methoxyethyl)carbamoyl]phenyl}-2-methyl-2,7-diazaspiro[4.5]decane-7-carboxamide
• IUPAC传统名: N-{4-[(2-methoxyethyl)carbamoyl]phenyl}-2-methyl-2,7-diazaspiro[4.5]decane-7-carboxamide
• 别名: N-(4-{[(2-methoxyethyl)amino]carbonyl}phenyl)-2-methyl-2,7-diazaspiro[4.5]decane-7-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.71

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.831422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2933133
• LogD (pH = 7.4): -0.6928618
• Log P: 0.89988595
• 摩尔折射率: 107.1913 cm^3
• 极化性: 40.205727 Å^3
• 极化表面积: 73.91 Å^2