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

• ChemBase编号: 712397
• 分子式: C23H24N2O3S
• 平均质量: 408.51326
• 单一同位素质量: 408.15076364
• SMILES: C12C(C(=O)N(Cc3cscc3)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(Cc1cscc1)C
• InChI: InChI=1S/C23H24N2O3S/c1-15-4-3-5-16(10-15)12-25-14-23-8-6-18(28-23)19(20(23)22(25)27)21(26)24(2)11-17-7-9-29-13-17/h3-10,13,18-20H,11-12,14H2,1-2H3/t18-,19?,20?,23-/m0/s1
• InChIKey: XISILWGKSVRFAE-VKDVSPNTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.350245
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.538748
• LogD (pH = 7.4): 2.538748
• Log P: 2.538748
• 摩尔折射率: 112.9393 cm^3
• 极化性: 43.12299 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.55
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5