8-[(4-methoxypyridin-2-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 319829
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1nccc(c1)OC)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: COc1ccnc(c1)CN1CCCC2(C1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C22H29N5O2/c1-17-11-25-19(12-24-17)14-27-16-22(7-4-21(27)28)6-3-9-26(15-22)13-18-10-20(29-2)5-8-23-18/h5,8,10-12H,3-4,6-7,9,13-16H2,1-2H3
• InChIKey: KYSAZXJXULJCDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methoxypyridin-2-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(4-methoxypyridin-2-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(4-methoxypyridin-2-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5204927
• LogD (pH = 7.4): -0.04716095
• Log P: 0.1631919
• 摩尔折射率: 109.761 cm^3
• 极化性: 43.044106 Å^3
• 极化表面积: 71.45 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: 6
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.48
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5