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

• ChemBase编号: 656758
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: N1(C(=O)CCC2(C1)CN(CCN1CCCC1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)CCN1CCCC1
• InChI: InChI=1S/C21H33N5O/c1-18-13-23-19(14-22-18)15-26-17-21(7-5-20(26)27)6-4-10-25(16-21)12-11-24-8-2-3-9-24/h13-14H,2-12,15-17H2,1H3
• InChIKey: GUYSLJAVWMCCMI-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)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[2-(pyrrolidin-1-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methyl-2-pyrazinyl)methyl]-8-[2-(1-pyrrolidinyl)ethyl]-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): -3.6993258
• LogD (pH = 7.4): -2.0393677
• Log P: 0.15703258
• 摩尔折射率: 106.9244 cm^3
• 极化性: 41.837914 Å^3
• 极化表面积: 52.57 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: 5
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.86
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5