methyl 4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-ylmethyl]thiophene-2-carboxylate

• ChemBase编号: 524838
• 分子式: C16H21NO2S
• 平均质量: 291.40844
• 单一同位素质量: 291.12929992
• SMILES: c1(scc(c1)CN1C[C@H]2[C@H]([C@@H]3C[C@H]2CC3)C1)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(c1)CN1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C16H21NO2S/c1-19-16(18)15-4-10(9-20-15)6-17-7-13-11-2-3-12(5-11)14(13)8-17/h4,9,11-14H,2-3,5-8H2,1H3/t11-,12+,13-,14+
• InChIKey: VNCWCMMPWVSUPE-KPWCQOOUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]thiophene-2-carboxylate
• IUPAC传统名: methyl 4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]thiophene-2-carboxylate
• 别名: methyl 4-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylmethyl]-2-thiophenecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.13034621
• LogD (pH = 7.4): 1.4744879
• Log P: 3.057899
• 摩尔折射率: 80.0939 cm^3
• 极化性: 31.18041 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.02
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4