4-(3-methoxypyrazin-2-yl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 613718
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(c2c(nccn2)OC)CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)c1nccnc1OC
• InChI: InChI=1S/C18H27N5O2/c1-4-10-22-11-7-18(6-5-15(22)24)14-23(13-12-21(18)2)16-17(25-3)20-9-8-19-16/h4,8-9H,1,5-7,10-14H2,2-3H3
• InChIKey: KXYVRBRCGUGENE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methoxypyrazin-2-yl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(3-methoxypyrazin-2-yl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-(3-methoxy-2-pyrazinyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.553691
• LogD (pH = 7.4): 0.18775032
• Log P: 0.77159536
• 摩尔折射率: 98.0866 cm^3
• 极化性: 37.185963 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.85
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4