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

• ChemBase编号: 661609
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: [C@H]12[C@@H](C(=O)N3CCC(c4c(cn[nH]4)CC)CC3)[C@H]3O[C@]1(CN(C2=O)C)C=C3
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)[C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)C)O2
• InChI: InChI=1S/C20H26N4O3/c1-3-12-10-21-22-17(12)13-5-8-24(9-6-13)18(25)15-14-4-7-20(27-14)11-23(2)19(26)16(15)20/h4,7,10,13-16H,3,5-6,8-9,11H2,1-2H3,(H,21,22)/t14-,15-,16+,20-/m0/s1
• InChIKey: JJALZZWWGPHHGC-MFCZKXCZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-6-[4-(4-ethyl-1H-pyrazol-5-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-(4-ethyl-2H-pyrazol-3-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-(4-ethyl-1H-pyrazol-5-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: 15.248649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1712113
• LogD (pH = 7.4): 0.17134742
• Log P: 0.17134917
• 摩尔折射率: 101.6368 cm^3
• 极化性: 38.357086 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.28
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3