(1R,5R)-N,N-dimethyl-6-(2-methyl-1,3-benzothiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 373241
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(=O)c2cc3nc(sc3cc2)C)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc2c(c1)nc(s2)C)N(C)C
• InChI: InChI=1S/C19H24N4O2S/c1-12-20-16-8-14(5-7-17(16)26-12)18(24)23-10-13-4-6-15(23)11-22(9-13)19(25)21(2)3/h5,7-8,13,15H,4,6,9-11H2,1-3H3/t13-,15+/m0/s1
• InChIKey: IPZMQKFGQBJJCC-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2922639
• LogD (pH = 7.4): 1.2924334
• Log P: 1.2924355
• 摩尔折射率: 101.054 cm^3
• 极化性: 39.527138 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.93
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 1