methyl N-{2-oxo-2-[2-oxo-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]ethyl}carbamate

• ChemBase编号: 727487
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CNC(=O)OC)CC2)CCc1ccccc1
• Canonical SMILES: COC(=O)NCC(=O)N1CCC2(CC1)OC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C19H25N3O5/c1-26-17(24)20-13-16(23)21-11-8-19(9-12-21)14-22(18(25)27-19)10-7-15-5-3-2-4-6-15/h2-6H,7-14H2,1H3,(H,20,24)
• InChIKey: ONRFYJZQVQVNGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{2-oxo-2-[2-oxo-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]ethyl}carbamate
• IUPAC传统名: methyl N-{2-oxo-2-[2-oxo-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]ethyl}carbamate
• 别名: methyl {2-oxo-2-[2-oxo-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]dec-8-yl]ethyl}carbamate

理论计算性质

JChem

• Acid pKa: 13.338087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5694414
• LogD (pH = 7.4): 0.56944096
• Log P: 0.5694414
• 摩尔折射率: 97.3205 cm^3
• 极化性: 37.894413 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.62
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6