9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 519887
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1(C(=O)CCC2(C1)CCN(CCc1cn(nc1)C)CC2)CCc1ccccc1
• Canonical SMILES: Cn1ncc(c1)CCN1CCC2(CC1)CCC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-25-18-21(17-24-25)8-13-26-15-11-23(12-16-26)10-7-22(28)27(19-23)14-9-20-5-3-2-4-6-20/h2-6,17-18H,7-16,19H2,1H3
• InChIKey: MUZNIEHFJAESPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(2-phenylethyl)-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): -0.63489944
• LogD (pH = 7.4): 0.99022686
• Log P: 2.5288415
• 摩尔折射率: 124.7888 cm^3
• 极化性: 43.63654 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.2
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6