(1R,2S,6R,7S)-4-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 676119
• 分子式: C14H21N3S
• 平均质量: 263.40164
• 单一同位素质量: 263.14561869
• SMILES: c1(c(nns1)C)CN1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: Cc1nnsc1CN1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C14H21N3S/c1-9-14(18-16-15-9)8-17-6-12-10-2-3-11(5-4-10)13(12)7-17/h10-13H,2-8H2,1H3/t10-,11+,12-,13+
• InChIKey: PAFQPJAYPDZFCQ-MPZDIEGVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.80570537
• LogD (pH = 7.4): 0.7425687
• Log P: 2.4386566
• 摩尔折射率: 74.4533 cm^3
• 极化性: 28.611528 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -2.84
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 2