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

• ChemBase编号: 784311
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)N(C)C)C[C@@H](C2)CC3)c(nns1)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1snnc1C)N(C)C
• InChI: InChI=1S/C14H21N5O2S/c1-9-12(22-16-15-9)13(20)19-7-10-4-5-11(19)8-18(6-10)14(21)17(2)3/h10-11H,4-8H2,1-3H3/t10-,11+/m0/s1
• InChIKey: BMWZRWSKOFTFBB-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11830852
• LogD (pH = 7.4): -0.11830789
• Log P: -0.11830788
• 摩尔折射率: 84.2162 cm^3
• 极化性: 31.30107 Å^3
• 极化表面积: 69.64 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: 0.03
• LOG S: -2.89
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 1