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

• ChemBase编号: 508102
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: C12C(C(=O)N(Cc3cnccc3)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(Cc1cccnc1)C
• InChI: InChI=1S/C24H25N3O4/c1-26(13-17-6-4-10-25-12-17)22(28)20-19-8-9-24(31-19)15-27(23(29)21(20)24)14-16-5-3-7-18(11-16)30-2/h3-12,19-21H,13-15H2,1-2H3/t19-,20?,21?,24-/m0/s1
• InChIKey: GOBYGQWYZAPBOM-YOTFRABOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.350203
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7972555
• LogD (pH = 7.4): 0.8685312
• Log P: 0.86954105
• 摩尔折射率: 115.0986 cm^3
• 极化性: 44.328114 Å^3
• 极化表面积: 71.97 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: 0
• Log P: 1.4
• LOG S: -2.38
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6