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

• ChemBase编号: 427400
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(C(=O)NCC2(CC2)COc2ccccc2)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCC1(CC1)COc1ccccc1)CCNCC2
• InChI: InChI=1S/C21H31N3O2/c1-24-15-20(9-11-22-12-10-20)13-18(24)19(25)23-14-21(7-8-21)16-26-17-5-3-2-4-6-17/h2-6,18,22H,7-16H2,1H3,(H,23,25)
• InChIKey: IODGWXYLQJZVEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.59831
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.3191476
• LogD (pH = 7.4): -2.0697026
• Log P: 1.517628
• 摩尔折射率: 102.5525 cm^3
• 极化性: 40.70616 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.09
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6