(1R,7S)-6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 438793
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: C12C(C(=O)N3C[C@H]4[C@@H](C3)[C@H]3O[C@@H]4CC3)[C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3
• Canonical SMILES: O=C1N(Cc2cccnc2)C[C@]23C1C([C@@H](O3)C=C2)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C23H25N3O4/c27-21(25-10-14-15(11-25)17-4-3-16(14)29-17)19-18-5-6-23(30-18)12-26(22(28)20(19)23)9-13-2-1-7-24-8-13/h1-2,5-8,14-20H,3-4,9-12H2/t14-,15+,16+,17-,18-,19?,20?,23-/m0/s1
• InChIKey: ZQECTONKINNTRU-ZVNLTIRKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-7-[(3aR*,4R*,7S*,7aS*)-octahydro-2H-4,7-epoxyisoindol-2-ylcarbonyl]-2-(pyridin-3-ylmethyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.35067
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7369991
• LogD (pH = 7.4): -0.6657359
• Log P: -0.66472626
• 摩尔折射率: 107.5381 cm^3
• 极化性: 41.808105 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 0.12
• LOG S: -1.09
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 3