(1R,7S)-3-(4-fluoro-2-methylphenyl)-6-[(1R,5S,8S)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 840687
• 分子式: C23H25FN2O4
• 平均质量: 412.4540032
• 单一同位素质量: 412.17983551
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1C[C@@H]2[C@@H]([C@H](C1)CC2)O)C=C3)c1c(cc(cc1)F)C
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)c1ccc(cc1C)F)O2
• InChI: InChI=1S/C23H25FN2O4/c1-12-8-15(24)4-5-16(12)26-11-23-7-6-17(30-23)18(19(23)22(26)29)21(28)25-9-13-2-3-14(10-25)20(13)27/h4-8,13-14,17-20,27H,2-3,9-11H2,1H3/t13-,14+,17-,18?,19?,20+,23-/m0/s1
• InChIKey: PWIIIRYVNWKZSB-LHINWNKMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(4-fluoro-2-methylphenyl)-6-[(1R,5S,8S)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carbonyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-3-(4-fluoro-2-methylphenyl)-6-[(1R,5S,8S)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carbonyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-(4-fluoro-2-methylphenyl)-7-{[(8-syn)-8-hydroxy-3-azabicyclo[3.2.1]oct-3-yl]carbonyl}-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.094096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9230004
• LogD (pH = 7.4): 0.9230002
• Log P: 0.9230011
• 摩尔折射率: 107.3572 cm^3
• 极化性: 41.12748 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.68
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2