(1S,6R)-9-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 545346
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C17H21N5O3/c1-20-10-13-3-2-12(6-15(20)24)22(13)17(25)14-8-19-21-9-11(4-5-23)7-18-16(14)21/h7-9,12-13,23H,2-6,10H2,1H3/t12-,13+/m1/s1
• InChIKey: XFVHDPIFQSYKSK-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 15.726043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.81851465
• LogD (pH = 7.4): -0.8185113
• Log P: -0.8185113
• 摩尔折射率: 101.5283 cm^3
• 极化性: 34.024254 Å^3
• 极化表面积: 91.04 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: -3.38
• LOG S: -0.13
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 3