(1R,5R)-6-(2-amino-6-methylpyrimidine-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 535987
• 分子式: C15H24N6O3S
• 平均质量: 368.45446
• 单一同位素质量: 368.16305966
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3nc(nc(c3)C)N)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H24N6O3S/c1-10-6-13(18-15(16)17-10)14(22)21-8-11-4-5-12(21)9-20(7-11)25(23,24)19(2)3/h6,11-12H,4-5,7-9H2,1-3H3,(H2,16,17,18)/t11-,12+/m0/s1
• InChIKey: XWZDBOGAQKUIOZ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-amino-6-methylpyrimidine-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(2-amino-6-methylpyrimidine-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(2-amino-6-methyl-4-pyrimidinyl)carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 16.176704
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1557461
• LogD (pH = 7.4): -1.1547674
• Log P: -1.154755
• 摩尔折射率: 94.7718 cm^3
• 极化性: 36.34665 Å^3
• 极化表面积: 112.73 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: 1
• Log P: -1.48
• LOG S: -1.93
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 1