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

• ChemBase编号: 855296
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4ncsc4)C[C@@H](C2)CC3)c(n2c(nc1)ccn2)C
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C19H22N6OS/c1-13-17(6-20-18-4-5-22-25(13)18)19(26)24-8-14-2-3-16(24)10-23(7-14)9-15-11-27-12-21-15/h4-6,11-12,14,16H,2-3,7-10H2,1H3/t14-,16+/m0/s1
• InChIKey: LHRNUXJETGAQTR-GOEBONIOSA-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-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 7-methyl-6-{[(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): 0.079698496
• LogD (pH = 7.4): 0.9908455
• Log P: 1.0324699
• 摩尔折射率: 114.9654 cm^3
• 极化性: 39.19286 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: 0.09
• LOG S: -3.38
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3