8-[6-(dimethylamino)pyrazin-2-yl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 505373
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1c(N2CCC3(CN(C(=O)C3)CC=C(C)C)CC2)cncc1N(C)C
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)c1cncc(n1)N(C)C)C
• InChI: InChI=1S/C19H29N5O/c1-15(2)5-8-24-14-19(11-18(24)25)6-9-23(10-7-19)17-13-20-12-16(21-17)22(3)4/h5,12-13H,6-11,14H2,1-4H3
• InChIKey: UPWIKXHMTVVBHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-(dimethylamino)pyrazin-2-yl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[6-(dimethylamino)pyrazin-2-yl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[6-(dimethylamino)-2-pyrazinyl]-2-(3-methyl-2-buten-1-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7410223
• LogD (pH = 7.4): 1.7440853
• Log P: 1.7441245
• 摩尔折射率: 102.9077 cm^3
• 极化性: 37.94833 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.67
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4