N,N-dimethyl-3-[2-oxo-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propanamide

• ChemBase编号: 450721
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C1(=O)N(CC2(O1)CCN(CCC(=O)N(C)C)CC2)CCOc1ccccc1
• Canonical SMILES: CN(C(=O)CCN1CCC2(CC1)CN(C(=O)O2)CCOc1ccccc1)C
• InChI: InChI=1S/C20H29N3O4/c1-21(2)18(24)8-11-22-12-9-20(10-13-22)16-23(19(25)27-20)14-15-26-17-6-4-3-5-7-17/h3-7H,8-16H2,1-2H3
• InChIKey: XGNUPNZPSMKMSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[2-oxo-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propanamide
• IUPAC传统名: N,N-dimethyl-3-[2-oxo-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propanamide
• 别名: N,N-dimethyl-3-[2-oxo-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]dec-8-yl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3369708
• LogD (pH = 7.4): -0.7028985
• Log P: 0.81486
• 摩尔折射率: 102.2064 cm^3
• 极化性: 39.984142 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.5
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7