(1R,6S)-9-methyl-3-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 469953
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c12n(c(cc(n1)C(=O)N1C[C@@H]3N([C@H](CC1)CC3)C)C(C)C)ncn2
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C17H24N6O/c1-11(2)15-8-14(20-17-18-10-19-23(15)17)16(24)22-7-6-12-4-5-13(9-22)21(12)3/h8,10-13H,4-7,9H2,1-3H3/t12-,13+/m0/s1
• InChIKey: MDAKAUQDMCJPBV-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-3-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• 别名: 7-isopropyl-5-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4658746
• LogD (pH = 7.4): 0.2840233
• Log P: 1.4158628
• 摩尔折射率: 104.0469 cm^3
• 极化性: 34.62608 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.01
• LOG S: -2.9
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2