8-(5-methylpyrazine-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 831189
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1ncc(nc1)C)CCC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCCN(C2)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C21H25N5O2/c1-16-11-24-18(12-23-16)20(28)25-10-2-6-21(14-25)7-3-19(27)26(15-21)13-17-4-8-22-9-5-17/h4-5,8-9,11-12H,2-3,6-7,10,13-15H2,1H3
• InChIKey: LCQRQGKAQHFCRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-methylpyrazine-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-methylpyrazine-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-methylpyrazin-2-yl)carbonyl]-2-(pyridin-4-ylmethyl)-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): -0.20923997
• LogD (pH = 7.4): -0.101254255
• Log P: -0.099634625
• 摩尔折射率: 104.2993 cm^3
• 极化性: 40.01755 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.18
• LOG S: -1.82
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3