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

• ChemBase编号: 853825
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C1(=O)N(CC2(O1)CCN(CCC(=O)NC)CC2)CCOc1ccccc1
• Canonical SMILES: CNC(=O)CCN1CCC2(CC1)CN(C(=O)O2)CCOc1ccccc1
• InChI: InChI=1S/C19H27N3O4/c1-20-17(23)7-10-21-11-8-19(9-12-21)15-22(18(24)26-19)13-14-25-16-5-3-2-4-6-16/h2-6H,7-15H2,1H3,(H,20,23)
• InChIKey: GYRXUOXZYVIJAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.693879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5309649
• LogD (pH = 7.4): -0.87643
• Log P: 0.59118396
• 摩尔折射率: 97.3097 cm^3
• 极化性: 38.147655 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 1.52
• LOG S: -3.13
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7