2-ethyl-9-(3-methoxypropanoyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 672341
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)CCOC)CC2)CC
• Canonical SMILES: COCCC(=O)N1CCC2(CC1)CN(CC)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C21H30N2O3/c1-3-22-16-21(10-12-23(13-11-21)19(24)9-14-26-2)15-18(20(22)25)17-7-5-4-6-8-17/h4-8,18H,3,9-16H2,1-2H3
• InChIKey: CKANNEZGJKOQEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(3-methoxypropanoyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-(3-methoxypropanoyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-(3-methoxypropanoyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3980963
• LogD (pH = 7.4): 1.3980966
• Log P: 1.3980966
• 摩尔折射率: 101.9923 cm^3
• 极化性: 39.601574 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.6
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5