9-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 336279
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CC2)c(n(cc1)C)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)C(=O)c1ccn(c1C)C
• InChI: InChI=1S/C22H29N5O2/c1-16-12-24-18(13-23-16)14-27-15-22(6-4-20(27)28)7-10-26(11-8-22)21(29)19-5-9-25(3)17(19)2/h5,9,12-13H,4,6-8,10-11,14-15H2,1-3H3
• InChIKey: MJXKPNIUIKXGAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1,2-dimethylpyrrole-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1,2-dimethyl-1H-pyrrol-3-yl)carbonyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16085808
• LogD (pH = 7.4): 0.16087322
• Log P: 0.16087341
• 摩尔折射率: 111.2652 cm^3
• 极化性: 42.14335 Å^3
• 极化表面积: 71.33 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: -0.3
• LOG S: -3.14
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3