methyl 5-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-5-oxopentanoate

• ChemBase编号: 818152
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)CCCC(=O)OC)CC2
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C21H30N2O3/c1-22-16-18(17-7-4-3-5-8-17)15-21(22)11-13-23(14-12-21)19(24)9-6-10-20(25)26-2/h3-5,7-8,18H,6,9-16H2,1-2H3
• InChIKey: TUEASTALXLINGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-5-oxopentanoate
• 别名: methyl 5-(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7442373
• LogD (pH = 7.4): -0.6450223
• Log P: 1.6875384
• 摩尔折射率: 101.971 cm^3
• 极化性: 39.91531 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.61
• LOG S: -4.04
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6