2-[2-oxo-2-(2-phenylazetidin-1-yl)ethyl]-2-azaspiro[4.4]nonan-3-one

• ChemBase编号: 524423
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1(C(=O)CN2C(=O)CC3(C2)CCCC3)C(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC1c1ccccc1)CN1CC2(CC1=O)CCCC2
• InChI: InChI=1S/C19H24N2O2/c22-17-12-19(9-4-5-10-19)14-20(17)13-18(23)21-11-8-16(21)15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2
• InChIKey: MPATURRSBKWKGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-oxo-2-(2-phenylazetidin-1-yl)ethyl]-2-azaspiro[4.4]nonan-3-one
• IUPAC传统名: 2-[2-oxo-2-(2-phenylazetidin-1-yl)ethyl]-2-azaspiro[4.4]nonan-3-one
• 别名: 2-[2-oxo-2-(2-phenylazetidin-1-yl)ethyl]-2-azaspiro[4.4]nonan-3-one

理论计算性质

JChem

• Acid pKa: 19.396156
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6035196
• LogD (pH = 7.4): 1.6035197
• Log P: 1.6035197
• 摩尔折射率: 88.3035 cm^3
• 极化性: 34.49502 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.49
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3