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

• ChemBase编号: 750793
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12n(nc(c1)C(=O)N1C[C@H]3C(=O)N([C@@H](C1)CC3)CC1CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C20H25N5O2/c1-12-7-13(2)25-18(21-12)8-17(22-25)20(27)23-10-15-5-6-16(11-23)24(19(15)26)9-14-3-4-14/h7-8,14-16H,3-6,9-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: GPCKPFYILTYNJB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-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): 1.205989
• LogD (pH = 7.4): 1.2059938
• Log P: 1.2059939
• 摩尔折射率: 111.5013 cm^3
• 极化性: 38.07204 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: 0.06
• LOG S: -3.24
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 3