1-[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-2-phenylethane-1,2-dione

• ChemBase编号: 494853
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(=O)c1ccccc1)CC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C21H26N2O3/c24-18-8-9-21(15-23(18)14-16-6-7-16)10-12-22(13-11-21)20(26)19(25)17-4-2-1-3-5-17/h1-5,16H,6-15H2
• InChIKey: UGUCGAIYULMTCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-2-phenylethane-1,2-dione
• IUPAC传统名: 1-[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-2-phenylethane-1,2-dione
• 别名: 2-(cyclopropylmethyl)-9-[oxo(phenyl)acetyl]-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): 1.7960172
• LogD (pH = 7.4): 1.7960176
• Log P: 1.7960176
• 摩尔折射率: 98.9754 cm^3
• 极化性: 38.234955 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 1.46
• LOG S: -3.03
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4