2-[(5-methylpyrazin-2-yl)methyl]-9-(quinolin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 628056
• 分子式: C24H27N5O
• 平均质量: 401.50408
• 单一同位素质量: 401.22156051
• SMILES: N1(C(=O)CCC2(C1)CCN(c1c3c(ncc1)cccc3)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)c1ccnc2c1cccc2
• InChI: InChI=1S/C24H27N5O/c1-18-14-27-19(15-26-18)16-29-17-24(8-6-23(29)30)9-12-28(13-10-24)22-7-11-25-21-5-3-2-4-20(21)22/h2-5,7,11,14-15H,6,8-10,12-13,16-17H2,1H3
• InChIKey: KOVHTIKMDIJZMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(quinolin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(quinolin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-quinolin-4-yl-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): 0.3087375
• LogD (pH = 7.4): 0.9702463
• Log P: 1.625458
• 摩尔折射率: 115.9381 cm^3
• 极化性: 45.816803 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.86
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3