(1R,5S,6R,7S)-6-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 827677
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: [C@H]12[C@@H](C(=O)N3CCC(c4ncc(cc4)C)(CC3)O)[C@H]3O[C@]1(CN(C2=O)C)C=C3
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)[C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)C)O2
• InChI: InChI=1S/C21H25N3O4/c1-13-3-4-15(22-11-13)20(27)7-9-24(10-8-20)18(25)16-14-5-6-21(28-14)12-23(2)19(26)17(16)21/h3-6,11,14,16-17,27H,7-10,12H2,1-2H3/t14-,16-,17+,21-/m0/s1
• InChIKey: WXLCPYPVAAKXTM-WGVRVLLMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-6-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-3-methyl-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,5S,6R,7S)-6-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-3-methyl-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*,7R*,7aS*)-7-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}-2-methyl-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.397164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6747509
• LogD (pH = 7.4): -0.5578942
• Log P: -0.55616075
• 摩尔折射率: 102.3059 cm^3
• 极化性: 39.43057 Å^3
• 极化表面积: 82.97 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: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.48
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 2