ethyl (4aS,8aR)-6-(1-benzoxepine-4-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 466977
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: [C@]12(CN(C(=O)C3=Cc4c(OC=C3)cccc4)CC[C@H]1NCCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)C1=Cc2ccccc2OC=C1
• InChI: InChI=1S/C22H26N2O4/c1-2-27-21(26)22-10-5-11-23-19(22)8-12-24(15-22)20(25)17-9-13-28-18-7-4-3-6-16(18)14-17/h3-4,6-7,9,13-14,19,23H,2,5,8,10-12,15H2,1H3/t19-,22+/m1/s1
• InChIKey: JXYMFWZGABSGNZ-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-(1-benzoxepine-4-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-(1-benzoxepine-4-carbonyl)-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-(1-benzoxepin-4-ylcarbonyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3072278
• LogD (pH = 7.4): -0.07427169
• Log P: 1.8336849
• 摩尔折射率: 106.8773 cm^3
• 极化性: 41.373253 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.16
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4