8-methyl-2-[2-oxo-2-(2-phenylazetidin-1-yl)ethyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 694823
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)CN2C(=O)CC3(C2)CCN(CC3)C)C(CC1)c1ccccc1
• Canonical SMILES: CN1CCC2(CC1)CC(=O)N(C2)CC(=O)N1CCC1c1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-21-11-8-20(9-12-21)13-18(24)22(15-20)14-19(25)23-10-7-17(23)16-5-3-2-4-6-16/h2-6,17H,7-15H2,1H3
• InChIKey: ZJGVBADXHFRSDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-[2-oxo-2-(2-phenylazetidin-1-yl)ethyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-methyl-2-[2-oxo-2-(2-phenylazetidin-1-yl)ethyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-methyl-2-[2-oxo-2-(2-phenylazetidin-1-yl)ethyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 19.396156
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7291598
• LogD (pH = 7.4): -1.0940161
• Log P: 0.42121196
• 摩尔折射率: 97.4286 cm^3
• 极化性: 37.8636 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.0
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3