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

• ChemBase编号: 717480
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: C12C(C(=O)N(Cc3ncc[nH]3)C)[C@H]3O[C@]1(CN(C2=O)Cc1cc(OC)ccc1)C=C3
• Canonical SMILES: COc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C22H24N4O4/c1-25(12-17-23-8-9-24-17)20(27)18-16-6-7-22(30-16)13-26(21(28)19(18)22)11-14-4-3-5-15(10-14)29-2/h3-10,16,18-19H,11-13H2,1-2H3,(H,23,24)/t16-,18?,19?,22-/m0/s1
• InChIKey: IWRYJGMKNBNXMC-PJJFEIACSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.607292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.588477
• LogD (pH = 7.4): 0.017187923
• Log P: 0.041909922
• 摩尔折射率: 109.5373 cm^3
• 极化性: 42.067776 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.97
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 6