2-[(5-methylpyrazin-2-yl)methyl]-8-[2-(morpholin-4-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 372472
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CN1CCOCC1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)C(=O)CN2CCOCC2)CCC1=O
• InChI: InChI=1S/C21H31N5O3/c1-17-11-23-18(12-22-17)13-26-16-21(5-3-19(26)27)4-2-6-25(15-21)20(28)14-24-7-9-29-10-8-24/h11-12H,2-10,13-16H2,1H3
• InChIKey: CXODWCKZJHTFTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[2-(morpholin-4-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[2-(morpholin-4-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(morpholin-4-ylacetyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7092351
• LogD (pH = 7.4): -1.3740119
• Log P: -1.367517
• 摩尔折射率: 108.139 cm^3
• 极化性: 42.245247 Å^3
• 极化表面积: 78.87 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: 6
• 质子供体: 0
• Log P: -0.4
• LOG S: -3.1
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4