methyl 2-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-phenylacetate

• ChemBase编号: 733443
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CC2(C1)CCN(C(C(=O)OC)c1ccccc1)CC2)CC(C)C
• Canonical SMILES: COC(=O)C(c1ccccc1)N1CCC2(CC1)CC(=O)N(C2)CC(C)C
• InChI: InChI=1S/C21H30N2O3/c1-16(2)14-23-15-21(13-18(23)24)9-11-22(12-10-21)19(20(25)26-3)17-7-5-4-6-8-17/h4-8,16,19H,9-15H2,1-3H3
• InChIKey: RDPATUKJXAYCSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-phenylacetate
• IUPAC传统名: methyl 2-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-phenylacetate
• 别名: methyl (2-isobutyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)(phenyl)acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1090975
• LogD (pH = 7.4): 2.335941
• Log P: 2.4347541
• 摩尔折射率: 101.505 cm^3
• 极化性: 39.988743 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: 3.45
• LOG S: -4.76
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6