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

• ChemBase编号: 761465
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: [C@H]12[C@@H](C(=O)N3CC(=O)N(CC3)c3ccccc3)[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(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C20H21N3O4/c1-21-12-20-8-7-14(27-20)16(17(20)19(21)26)18(25)22-9-10-23(15(24)11-22)13-5-3-2-4-6-13/h2-8,14,16-17H,9-12H2,1H3/t14-,16-,17+,20-/m0/s1
• InChIKey: ROZISJYRYDERSB-REGYPHIPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-3-methyl-6-(3-oxo-4-phenylpiperazine-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-(3-oxo-4-phenylpiperazine-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-[(3-oxo-4-phenyl-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: 15.26813
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5992352
• LogD (pH = 7.4): -0.5992352
• Log P: -0.5992351
• 摩尔折射率: 97.0759 cm^3
• 极化性: 37.308628 Å^3
• 极化表面积: 70.16 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: 0.7
• LOG S: -2.48
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2