(1R,5R)-6-(cyclobutylmethyl)-3-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 734964
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c12n(nc(c1)C(=O)N1C[C@@H]3N(C[C@H](C1)CC3)CC1CCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H29N5O/c1-14-8-15(2)26-20(22-14)9-19(23-26)21(27)25-12-17-6-7-18(13-25)24(11-17)10-16-4-3-5-16/h8-9,16-18H,3-7,10-13H2,1-2H3/t17-,18-/m1/s1
• InChIKey: MTOLFEFOYQEWQQ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.89683294
• LogD (pH = 7.4): 0.69091326
• Log P: 2.3100986
• 摩尔折射率: 116.4291 cm^3
• 极化性: 40.197273 Å^3
• 极化表面积: 53.74 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: 1.62
• LOG S: -3.26
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3