9-(3-methylpyrazin-2-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 865527
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nccnc1C)CC2)CC1OCCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)c1nccnc1C
• InChI: InChI=1S/C19H28N4O2/c1-15-18(21-9-8-20-15)22-10-6-19(7-11-22)5-4-17(24)23(14-19)13-16-3-2-12-25-16/h8-9,16H,2-7,10-14H2,1H3
• InChIKey: SXFOCPSDWLKXFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-methylpyrazin-2-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-methylpyrazin-2-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-methyl-2-pyrazinyl)-2-(tetrahydro-2-furanylmethyl)-2,9-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): 0.67471874
• LogD (pH = 7.4): 0.67490256
• Log P: 0.6749049
• 摩尔折射率: 96.4946 cm^3
• 极化性: 36.950558 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.59
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3