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

• ChemBase编号: 489062
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(C(=O)CCC2(C1)CCN(CCc1cn(nc1)C)CC2)Cc1cnccc1
• Canonical SMILES: Cn1ncc(c1)CCN1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C21H29N5O/c1-24-15-19(14-23-24)5-10-25-11-7-21(8-12-25)6-4-20(27)26(17-21)16-18-3-2-9-22-13-18/h2-3,9,13-15H,4-8,10-12,16-17H2,1H3
• InChIKey: WMKMXCXVPVFMPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(1-methylpyrazol-4-yl)ethyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2135072
• LogD (pH = 7.4): -0.5171163
• Log P: 1.0225079
• 摩尔折射率: 117.8769 cm^3
• 极化性: 40.886772 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.58
• LOG S: -1.07
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5