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

• ChemBase编号: 730105
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCN(C)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: CN(CCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C)C
• InChI: InChI=1S/C20H31N5O2/c1-16-11-22-17(12-21-16)13-25-15-20(8-5-18(25)26)7-4-9-24(14-20)19(27)6-10-23(2)3/h11-12H,4-10,13-15H2,1-3H3
• InChIKey: WPVGHQJTHCSFBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(dimethylamino)propanoyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[3-(dimethylamino)propanoyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(N,N-dimethyl-beta-alanyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.179013
• LogD (pH = 7.4): -2.6586764
• Log P: -0.9120039
• 摩尔折射率: 103.7639 cm^3
• 极化性: 40.417515 Å^3
• 极化表面积: 69.64 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: -0.18
• LOG S: -3.08
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5