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

• ChemBase编号: 818365
• 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)CCN(Cc1nccc(c1)OC)CC2)Cc1ncc(nc1)C
• Canonical SMILES: COc1ccnc(c1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C22H29N5O2/c1-17-12-25-19(13-24-17)15-27-16-22(5-3-21(27)28)6-9-26(10-7-22)14-18-11-20(29-2)4-8-23-18/h4,8,11-13H,3,5-7,9-10,14-16H2,1-2H3
• InChIKey: QZASIUPYERGSQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-methoxypyridin-2-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-methoxypyridin-2-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-methoxypyridin-2-yl)methyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8362359
• LogD (pH = 7.4): -0.27429384
• Log P: 0.007284446
• 摩尔折射率: 109.915 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: 0.34
• LOG S: -3.68
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5