(1R,5R)-6-(cyclopropylmethyl)-3-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 557538
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)c(S(=O)(=O)C)cnc(n1)C
• Canonical SMILES: Cc1ncc(c(n1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H26N4O2S/c1-12-18-7-16(24(2,22)23)17(19-12)21-10-14-5-6-15(11-21)20(9-14)8-13-3-4-13/h7,13-15H,3-6,8-11H2,1-2H3/t14-,15-/m1/s1
• InChIKey: NRWYPUBBUNRBCP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 19.544804
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.17137587
• LogD (pH = 7.4): 1.2278104
• Log P: 1.3885404
• 摩尔折射率: 95.9059 cm^3
• 极化性: 37.042133 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.75
• LOG S: -1.39
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4