(1R,2R,6S,7S)-4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 570004
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: N1(C(=O)C2Cc3c(OC2)c(OC)ccc3)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C19H23NO4/c1-22-17-4-2-3-11-7-12(10-23-18(11)17)19(21)20-8-13-14(9-20)16-6-5-15(13)24-16/h2-4,12-16H,5-10H2,1H3/t12?,13-,14+,15+,16-
• InChIKey: FLKRJQBMXJWIRX-ANMDTKTJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1939563
• LogD (pH = 7.4): 1.1939565
• Log P: 1.1939565
• 摩尔折射率: 88.1118 cm^3
• 极化性: 34.626225 Å^3

Provided by Chembridge

• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.86