(1S,5R)-3-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 698579
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c12n(c(cc(n1)C(=O)N1C[C@H]3C(=O)N([C@@H](C1)CC3)CCC)C(C)C)ncn2
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1nc2ncnn2c(c1)C(C)C
• InChI: InChI=1S/C19H26N6O2/c1-4-7-24-14-6-5-13(17(24)26)9-23(10-14)18(27)15-8-16(12(2)3)25-19(22-15)20-11-21-25/h8,11-14H,4-7,9-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: GLSZZYQTFPUEQP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6204511
• LogD (pH = 7.4): 1.6204519
• Log P: 1.620452
• 摩尔折射率: 113.0673 cm^3
• 极化性: 38.023045 Å^3
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.26
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 4