(1S,5R)-6-propyl-3-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 601539
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12c(C(=O)N3C[C@H]4C(=O)N([C@@H](C3)CC4)CCC)c(nn1c(cc(n2)C)C)C
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1c(C)nn2c1nc(C)cc2C
• InChI: InChI=1S/C20H27N5O2/c1-5-8-24-16-7-6-15(19(24)26)10-23(11-16)20(27)17-14(4)22-25-13(3)9-12(2)21-18(17)25/h9,15-16H,5-8,10-11H2,1-4H3/t15-,16+/m0/s1
• InChIKey: ONFFGWISQAORCR-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0502144
• LogD (pH = 7.4): 1.0502661
• Log P: 1.0502669
• 摩尔折射率: 113.7954 cm^3
• 极化性: 38.713593 Å^3
• 极化表面积: 70.81 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: 4
• 质子供体: 0
• Log P: -0.08
• LOG S: -3.13
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 3