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

• ChemBase编号: 324743
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: c1(C(=O)N2[C@H]3CN(S(=O)(=O)C)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)S(=O)(=O)C
• InChI: InChI=1S/C16H21N5O3S/c1-11-14(7-17-15-5-6-18-21(11)15)16(22)20-9-12-3-4-13(20)10-19(8-12)25(2,23)24/h5-7,12-13H,3-4,8-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: MWUOKZYIJZXYJB-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 7-methyl-6-{[(1R*,5R*)-3-(methylsulfonyl)-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): -0.7103731
• LogD (pH = 7.4): -0.71033525
• Log P: -0.7103348
• 摩尔折射率: 103.5388 cm^3
• 极化性: 35.675724 Å^3
• 极化表面积: 87.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.12
• LOG S: -3.06
• 极化表面积: 87.88 Å^2
• 可自由旋转的化学键: 1