methyl N-{2-oxo-2-[3-oxo-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl}carbamate

• ChemBase编号: 747572
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CNC(=O)OC)CC2)CCCc1ccccc1
• Canonical SMILES: COC(=O)NCC(=O)N1CCC2(CC1)CC(=O)N(C2)CCCc1ccccc1
• InChI: InChI=1S/C21H29N3O4/c1-28-20(27)22-15-19(26)23-12-9-21(10-13-23)14-18(25)24(16-21)11-5-8-17-6-3-2-4-7-17/h2-4,6-7H,5,8-16H2,1H3,(H,22,27)
• InChIKey: LLQANUOKYLIRMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{2-oxo-2-[3-oxo-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl}carbamate
• IUPAC传统名: methyl N-{2-oxo-2-[3-oxo-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl}carbamate
• 别名: methyl {2-oxo-2-[3-oxo-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]dec-8-yl]ethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.504609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.82874894
• LogD (pH = 7.4): 0.82874906
• Log P: 0.82874936
• 摩尔折射率: 105.2161 cm^3
• 极化性: 40.83837 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.85
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7