(1S,4S)-3,3-dimethyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 398172
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: [C@@]12(C(=C)C([C@H](C1)CC2)(C)C)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C([C@@]12CC[C@@H](C1)C(C2=C)(C)C)NCCSc1nnnn1C
• InChI: InChI=1S/C15H23N5OS/c1-10-14(2,3)11-5-6-15(10,9-11)12(21)16-7-8-22-13-17-18-19-20(13)4/h11H,1,5-9H2,2-4H3,(H,16,21)/t11-,15-/m0/s1
• InChIKey: DVTFITDJRHBXIS-NHYWBVRUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-3,3-dimethyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: (1S,4S)-3,3-dimethyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
• 别名: (1S*,4S*)-3,3-dimethyl-2-methylene-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}bicyclo[2.2.1]heptane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.258541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0020347
• LogD (pH = 7.4): 2.0020368
• Log P: 2.0020368
• 摩尔折射率: 100.562 cm^3
• 极化性: 33.702015 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.65
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5