(1R,2R,6S,7S)-4-(4-methyl-5-phenylthiophene-2-carbonyl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 538098
• 分子式: C20H21NO2S
• 平均质量: 339.45124
• 单一同位素质量: 339.12929992
• SMILES: N1(C(=O)c2sc(c(c2)C)c2ccccc2)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: O=C(c1cc(c(s1)c1ccccc1)C)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C20H21NO2S/c1-12-9-18(24-19(12)13-5-3-2-4-6-13)20(22)21-10-14-15(11-21)17-8-7-16(14)23-17/h2-6,9,14-17H,7-8,10-11H2,1H3/t14-,15+,16+,17-
• InChIKey: AEHFULUCVCIOCO-ZYGGUILKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-(4-methyl-5-phenylthiophene-2-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(4-methyl-5-phenylthiophene-2-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(4-methyl-5-phenyl-2-thienyl)carbonyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.374007
• LogD (pH = 7.4): 3.374007
• Log P: 3.374007
• 摩尔折射率: 95.2965 cm^3
• 极化性: 37.774643 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.29
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2