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

• ChemBase编号: 398749
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: [C@H]12[C@@H](C(=O)N3CCN(CC3)c3cnccc3)[C@H]3O[C@]1(CN(C2=O)C)C=C3
• Canonical SMILES: O=C([C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)C)O2)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C19H22N4O3/c1-21-12-19-5-4-14(26-19)15(16(19)18(21)25)17(24)23-9-7-22(8-10-23)13-3-2-6-20-11-13/h2-6,11,14-16H,7-10,12H2,1H3/t14-,15-,16+,19-/m0/s1
• InChIKey: MYVCPWMSZKYEBW-GGXPGOJBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-3-methyl-6-[4-(pyridin-3-yl)piperazine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,5S,6R,7S)-3-methyl-6-[4-(pyridin-3-yl)piperazine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (1R*,5S*,6R*,7S*)-3-methyl-6-{[4-(3-pyridinyl)-1-piperazinyl]carbonyl}-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-4-one

理论计算性质

JChem

• Acid pKa: 16.399246
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.97126997
• LogD (pH = 7.4): -0.6892113
• Log P: -0.6834941
• 摩尔折射率: 95.9588 cm^3
• 极化性: 36.345413 Å^3
• 极化表面积: 65.98 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: 0
• Log P: 0.11
• LOG S: -3.19
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 2