(1R,2R,6S,7S)-4-(3-methyl-1-benzothiophene-2-carbonyl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 389916
• 分子式: C18H19NO2S
• 平均质量: 313.41396
• 单一同位素质量: 313.11364985
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)[C@H]2O[C@@H]3CC2)sc2c(c1C)cccc2
• Canonical SMILES: O=C(c1sc2c(c1C)cccc2)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C18H19NO2S/c1-10-11-4-2-3-5-16(11)22-17(10)18(20)19-8-12-13(9-19)15-7-6-14(12)21-15/h2-5,12-15H,6-9H2,1H3/t12-,13+,14+,15-
• InChIKey: DFHFWORRNJQHSD-PYHGIMPFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-(3-methyl-1-benzothiophene-2-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(3-methyl-1-benzothiophene-2-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(3-methyl-1-benzothien-2-yl)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): 2.8256583
• LogD (pH = 7.4): 2.8256583
• Log P: 2.8256583
• 摩尔折射率: 86.6105 cm^3
• 极化性: 34.33708 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.98
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 1