2-(5-ethyl-1-benzofuran-3-yl)-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]ethan-1-one

• ChemBase编号: 562124
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: N1(C(=O)Cc2c3c(oc2)ccc(c3)CC)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C20H23NO3/c1-2-12-3-4-17-14(7-12)13(11-23-17)8-20(22)21-9-15-16(10-21)19-6-5-18(15)24-19/h3-4,7,11,15-16,18-19H,2,5-6,8-10H2,1H3/t15-,16+,18+,19-
• InChIKey: CLVCWRWJPUZHLZ-XHVUQVIVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethyl-1-benzofuran-3-yl)-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]ethan-1-one
• IUPAC传统名: 2-(5-ethyl-1-benzofuran-3-yl)-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]ethanone
• 别名: (1R*,2R*,6S*,7S*)-4-[(5-ethyl-1-benzofuran-3-yl)acetyl]-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): 2.4010515
• LogD (pH = 7.4): 2.4010515
• Log P: 2.4010515
• 摩尔折射率: 90.9798 cm^3
• 极化性: 36.434963 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.98
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 3