2-cyclopropyl-9-[(4-oxo-4H-chromen-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 516463
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1CCC2(CN(C(=O)CC2)C2CC2)CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C22H26N2O3/c25-20-7-8-22(15-24(20)17-5-6-17)9-11-23(12-10-22)13-16-14-27-19-4-2-1-3-18(19)21(16)26/h1-4,14,17H,5-13,15H2
• InChIKey: GWMQFRMBRMGYFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[(4-oxo-4H-chromen-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[(4-oxochromen-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[(4-oxo-4H-chromen-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 极化性: 40.098564 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14534989
• LogD (pH = 7.4): 1.4907638
• Log P: 1.8431143
• 摩尔折射率: 103.52 cm^3

Provided by Chembridge

• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.95