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

• ChemBase编号: 749693
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)CNC)CC2)CC
• Canonical SMILES: CNCC(=O)N1CCC2(CC1)CN(CC)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C20H29N3O2/c1-3-22-15-20(9-11-23(12-10-20)18(24)14-21-2)13-17(19(22)25)16-7-5-4-6-8-16/h4-8,17,21H,3,9-15H2,1-2H3
• InChIKey: KJXRKQGANLZBSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[2-(methylamino)acetyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[2-(methylamino)acetyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-(N-methylglycyl)-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: 1
• LogD (pH = 5.5): -2.1322513
• LogD (pH = 7.4): -0.5807897
• Log P: 0.8436559
• 摩尔折射率: 98.9738 cm^3
• 极化性: 38.593185 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.04
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4