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

• ChemBase编号: 439859
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c12c(N3CC4(N(CC3)C)CCN(C(=O)CC4)CC3CC3)ncnc1[nH]cn2
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H27N7O/c1-24-8-9-26(18-16-17(21-12-20-16)22-13-23-18)11-19(24)5-4-15(27)25(7-6-19)10-14-2-3-14/h12-14H,2-11H2,1H3,(H,20,21,22,23)
• InChIKey: UUROFJJUXJSJNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-(9H-purin-6-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-(9H-purin-6-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-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: 9.850476
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.171991
• LogD (pH = 7.4): -0.39200574
• Log P: 0.4189695
• 摩尔折射率: 103.9304 cm^3
• 极化性: 39.67893 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: 2.03
• LOG S: -3.63
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3