(1S,5R)-6-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 717939
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ncccc2)c(n2c(nc1)ccn2)C
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C21H24N6O/c1-15-19(10-23-20-7-9-24-27(15)20)21(28)26-12-16-5-6-18(26)14-25(11-16)13-17-4-2-3-8-22-17/h2-4,7-10,16,18H,5-6,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: MLTURJQSIVJOIQ-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.22996552
• LogD (pH = 7.4): 1.0433692
• Log P: 1.1560047
• 摩尔折射率: 117.6001 cm^3
• 极化性: 40.485023 Å^3
• 极化表面积: 66.63 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: 0
• Log P: 0.38
• LOG S: -0.97
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3