1-methyl-9-(prop-2-en-1-yl)-4-(9H-purin-6-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 737016
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c12c(N3CC4(N(CC3)C)CCN(C(=O)CC4)CC=C)ncnc1[nH]cn2
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H25N7O/c1-3-7-24-8-6-18(5-4-14(24)26)11-25(10-9-23(18)2)17-15-16(20-12-19-15)21-13-22-17/h3,12-13H,1,4-11H2,2H3,(H,19,20,21,22)
• InChIKey: JUSQOQJJWMPCFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(prop-2-en-1-yl)-4-(9H-purin-6-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-9-(prop-2-en-1-yl)-4-(9H-purin-6-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-(9H-purin-6-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 9.851373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2453704
• LogD (pH = 7.4): -0.46697694
• Log P: 0.36475968
• 摩尔折射率: 101.1511 cm^3
• 极化性: 38.320797 Å^3
• 极化表面积: 81.25 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.46
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3