(1R,7S)-N-methyl-3-[(3-methylphenyl)methyl]-N-(1,2-oxazol-3-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 559061
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: C12C(C(=O)N(Cc3nocc3)C)[C@H]3O[C@]1(CN(C2=O)Cc1cc(ccc1)C)C=C3
• Canonical SMILES: Cc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C22H23N3O4/c1-14-4-3-5-15(10-14)11-25-13-22-8-6-17(29-22)18(19(22)21(25)27)20(26)24(2)12-16-7-9-28-23-16/h3-10,17-19H,11-13H2,1-2H3/t17-,18?,19?,22-/m0/s1
• InChIKey: OBPXSZWJSMHINA-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-3-[(3-methylphenyl)methyl]-N-(1,2-oxazol-3-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-N-methyl-3-[(3-methylphenyl)methyl]-N-(1,2-oxazol-3-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-N-(isoxazol-3-ylmethyl)-N-methyl-2-(3-methylbenzyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.348133
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2043233
• LogD (pH = 7.4): 1.2043234
• Log P: 1.2043234
• 摩尔折射率: 106.7533 cm^3
• 极化性: 40.480816 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.39
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5