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

• ChemBase编号: 665830
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCC1CC1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)CCC1CC1
• InChI: InChI=1S/C21H30N4O2/c1-16-11-23-18(12-22-16)13-25-15-21(9-7-20(25)27)8-2-10-24(14-21)19(26)6-5-17-3-4-17/h11-12,17H,2-10,13-15H2,1H3
• InChIKey: OEAQITHVYKTHSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37243485
• LogD (pH = 7.4): 0.3724511
• Log P: 0.3724513
• 摩尔折射率: 102.2108 cm^3
• 极化性: 40.003586 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.84
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5