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

• ChemBase编号: 563923
• 分子式: C16H26N6O3S
• 平均质量: 382.48104
• 单一同位素质量: 382.17870972
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cnc(nc3)NCC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H26N6O3S/c1-4-17-16-18-7-13(8-19-16)15(23)22-10-12-5-6-14(22)11-21(9-12)26(24,25)20(2)3/h7-8,12,14H,4-6,9-11H2,1-3H3,(H,17,18,19)/t12-,14+/m0/s1
• InChIKey: ZOWACTROCLDDJM-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.317942
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0135517
• LogD (pH = 7.4): -1.0134646
• Log P: -1.0134634
• 摩尔折射率: 100.7943 cm^3
• 极化性: 38.24416 Å^3
• 极化表面积: 98.74 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: 1
• Log P: -2.1
• LOG S: -1.5
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3