2-methyl-N-{1-[(4-methylphenyl)methyl]cyclopropyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 691381
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1(C(C(=O)NC2(CC2)Cc2ccc(cc2)C)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NC1(CC1)Cc1ccc(cc1)C)CCNCC2
• InChI: InChI=1S/C21H31N3O/c1-16-3-5-17(6-4-16)13-21(7-8-21)23-19(25)18-14-20(15-24(18)2)9-11-22-12-10-20/h3-6,18,22H,7-15H2,1-2H3,(H,23,25)
• InChIKey: FSTVOOOSDJETAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{1-[(4-methylphenyl)methyl]cyclopropyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 2-methyl-N-{1-[(4-methylphenyl)methyl]cyclopropyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 2-methyl-N-[1-(4-methylbenzyl)cyclopropyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.621688
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.8042064
• LogD (pH = 7.4): -1.5639699
• Log P: 2.2215583
• 摩尔折射率: 101.6874 cm^3
• 极化性: 39.962994 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.34
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4