(1S,5R)-6-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 631726
• 分子式: C20H24N6OS
• 平均质量: 396.50916
• 单一同位素质量: 396.17323042
• SMILES: c12c(C(=O)N3[C@H]4CN(Cc5ncsc5)C[C@@H](C3)CC4)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ncsc1
• InChI: InChI=1S/C20H24N6OS/c1-13-5-14(2)26-19(23-13)18(6-22-26)20(27)25-8-15-3-4-17(25)10-24(7-15)9-16-11-28-12-21-16/h5-6,11-12,15,17H,3-4,7-10H2,1-2H3/t15-,17+/m0/s1
• InChIKey: MYPVNMYDYBFBGR-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 5,7-dimethyl-3-{[(1S*,5R*)-3-(1,3-thiazol-4-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): 0.13729638
• LogD (pH = 7.4): 1.1139952
• Log P: 1.16384
• 摩尔折射率: 119.5569 cm^3
• 极化性: 40.957287 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: -0.9
• LOG S: -2.63
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3