4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-9-(2-hydroxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 837880
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)CCO)c2c(ncn1)CCC2
• Canonical SMILES: OCCN1CCC2(CCC1=O)CN(CCN2C)c1ncnc2c1CCC2
• InChI: InChI=1S/C19H29N5O2/c1-22-9-10-24(18-15-3-2-4-16(15)20-14-21-18)13-19(22)6-5-17(26)23(8-7-19)11-12-25/h14,25H,2-13H2,1H3
• InChIKey: CDBDFBHULWFBQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-9-(2-hydroxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-9-(2-hydroxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-9-(2-hydroxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 15.574261
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.41034
• LogD (pH = 7.4): -0.477507
• Log P: 0.30689326
• 摩尔折射率: 101.875 cm^3
• 极化性: 38.32938 Å^3
• 极化表面积: 72.8 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: 0.78
• LOG S: -2.49
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3