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

• ChemBase编号: 665336
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)C)c2c(nc(n1)C)CCC2
• Canonical SMILES: Cc1nc2CCCc2c(n1)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C19H29N5O/c1-14-20-16-6-4-5-15(16)18(21-14)24-12-11-23(3)19(13-24)8-7-17(25)22(2)10-9-19/h4-13H2,1-3H3
• InChIKey: YRZPTLXANKHJHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8411721
• LogD (pH = 7.4): 0.6406026
• Log P: 1.5238314
• 摩尔折射率: 100.2071 cm^3
• 极化性: 37.617268 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.15
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1