methyl 2-{2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetate

• ChemBase编号: 573091
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(CC(=O)OC)CC2)C
• Canonical SMILES: COC(=O)CN1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C19H26N2O3/c1-20-14-19(8-10-21(11-9-19)13-17(22)24-2)12-16(18(20)23)15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3
• InChIKey: NQKOXEXFBXHETJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetate
• IUPAC传统名: methyl 2-{2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetate
• 别名: methyl (2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.07776265
• LogD (pH = 7.4): 1.2824405
• Log P: 1.3753804
• 摩尔折射率: 92.6734 cm^3
• 极化性: 36.30922 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.52
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4