2-[(5-methylpyrazin-2-yl)methyl]-8-[2-(pyrrolidin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 423394
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CN1CCCC1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)CN1CCCC1
• InChI: InChI=1S/C21H31N5O2/c1-17-11-23-18(12-22-17)13-26-16-21(7-5-19(26)27)6-4-10-25(15-21)20(28)14-24-8-2-3-9-24/h11-12H,2-10,13-16H2,1H3
• InChIKey: KUWPDNXFDUOXHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[2-(pyrrolidin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[2-(pyrrolidin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(pyrrolidin-1-ylacetyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0898693
• LogD (pH = 7.4): -1.3441815
• Log P: -0.74321914
• 摩尔折射率: 106.6055 cm^3
• 极化性: 41.53232 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.62
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4