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

• ChemBase编号: 474647
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3c(nc(nc3)C)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H25N5O3S/c1-11-15(7-17-12(2)18-11)16(22)21-9-13-5-6-14(21)10-20(8-13)25(23,24)19(3)4/h7,13-14H,5-6,8-10H2,1-4H3/t13-,14+/m0/s1
• InChIKey: FTNYZVBZBTVGGP-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.70123637
• LogD (pH = 7.4): -0.7009846
• Log P: -0.7009814
• 摩尔折射率: 95.1218 cm^3
• 极化性: 36.937584 Å^3
• 极化表面积: 86.71 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: -1.9
• LOG S: -1.57
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 1