9-(1-ethyl-1H-pyrazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 397777
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C21H28N6O2/c1-3-27-13-17(11-24-27)20(29)25-8-6-21(7-9-25)5-4-19(28)26(15-21)14-18-12-22-16(2)10-23-18/h10-13H,3-9,14-15H2,1-2H3
• InChIKey: UGMSTGNPYPPTIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-ethyl-1H-pyrazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1-ethylpyrazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5576081
• LogD (pH = 7.4): -0.5575804
• Log P: -0.55758005
• 摩尔折射率: 120.112 cm^3
• 极化性: 41.343204 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: -0.85
• LOG S: -2.67
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4