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

• ChemBase编号: 348046
• 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(C(C(=O)NC)C)CC2)CCOc1ccccc1
• Canonical SMILES: CNC(=O)C(N1CCC2(CC1)CN(C(=O)O2)CCOc1ccccc1)C
• InChI: InChI=1S/C19H27N3O4/c1-15(17(23)20-2)21-10-8-19(9-11-21)14-22(18(24)26-19)12-13-25-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3,(H,20,23)
• InChIKey: AYAVJORANPIKKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[2-oxo-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propanamide
• IUPAC传统名: N-methyl-2-[2-oxo-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propanamide
• 别名: N-methyl-2-[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: 15.474632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0077826
• LogD (pH = 7.4): 0.6029393
• Log P: 0.9229354
• 摩尔折射率: 97.1042 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.72
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6