8-(1-methyl-1H-pyrrole-2-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 633000
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)(c1n(ccc1)C)N1CC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CCC1
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)c1cccn1C
• InChI: InChI=1S/C21H27N5O2/c1-16-11-23-17(12-22-16)13-26-15-21(8-6-19(26)27)7-4-10-25(14-21)20(28)18-5-3-9-24(18)2/h3,5,9,11-12H,4,6-8,10,13-15H2,1-2H3
• InChIKey: QNHAURHTBSRILT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methyl-1H-pyrrole-2-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(1-methylpyrrole-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.037205353
• LogD (pH = 7.4): 0.037220474
• Log P: 0.037220668
• 摩尔折射率: 105.839 cm^3
• 极化性: 40.382534 Å^3
• 极化表面积: 71.33 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: -1.0
• LOG S: -2.44
• 极化表面积: 71.33 Å^2