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

• ChemBase编号: 855011
• 分子式: C14H22N4O3S2
• 平均质量: 358.47948
• 单一同位素质量: 358.11333258
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3nc(sc3)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Cc1scc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H22N4O3S2/c1-10-15-13(9-22-10)14(19)18-7-11-4-5-12(18)8-17(6-11)23(20,21)16(2)3/h9,11-12H,4-8H2,1-3H3/t11-,12+/m0/s1
• InChIKey: FNABHYSSNBWQLR-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.43062162
• LogD (pH = 7.4): -0.43061736
• Log P: -0.4306173
• 摩尔折射率: 88.5187 cm^3
• 极化性: 34.79415 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: -1.75
• LOG S: -1.63
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 1