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

• ChemBase编号: 489685
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CCC2)c([nH]cc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)C(=O)c2cc[nH]c2C)CCC1=O
• InChI: InChI=1S/C21H27N5O2/c1-15-10-24-17(11-23-15)12-26-14-21(7-4-19(26)27)6-3-9-25(13-21)20(28)18-5-8-22-16(18)2/h5,8,10-11,22H,3-4,6-7,9,12-14H2,1-2H3
• InChIKey: DTEPFTQDDHASHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.0931048
• 摩尔折射率: 106.2145 cm^3
• 极化性: 40.385773 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.021301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09308944
• LogD (pH = 7.4): 0.0931046

Provided by Chembridge

• Log P: -0.63
• LOG S: -2.75
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1