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

• ChemBase编号: 564744
• 分子式: C20H27ClN6O
• 平均质量: 402.92098
• 单一同位素质量: 402.19348719
• SMILES: N1(C(=O)CCC2(C1)CCN(CCn1ncc(c1)Cl)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Clc1cnn(c1)CCN1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C20H27ClN6O/c1-16-10-23-18(12-22-16)14-26-15-20(3-2-19(26)28)4-6-25(7-5-20)8-9-27-13-17(21)11-24-27/h10-13H,2-9,14-15H2,1H3
• InChIKey: PEBSHPOFAYKGCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(4-chloropyrazol-1-yl)ethyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-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): -2.1325665
• LogD (pH = 7.4): -0.36155748
• Log P: 0.41030875
• 摩尔折射率: 119.3155 cm^3
• 极化性: 41.921497 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.28
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5