(4aR,8aS)-1-(2,2-diphenylethyl)-6-(pyridine-4-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 348191
• 分子式: C28H29N3O2
• 平均质量: 439.54876
• 单一同位素质量: 439.22597718
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3ccncc3)CC2)CCC1=O)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccncc1)N1CC[C@H]2[C@@H](C1)CCC(=O)N2CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H29N3O2/c32-27-12-11-24-19-30(28(33)23-13-16-29-17-14-23)18-15-26(24)31(27)20-25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,13-14,16-17,24-26H,11-12,15,18-20H2/t24-,26+/m1/s1
• InChIKey: UHVXRSDXHXOHQO-RSXGOPAZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(2,2-diphenylethyl)-6-(pyridine-4-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(2,2-diphenylethyl)-6-(pyridine-4-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(2,2-diphenylethyl)-6-isonicotinoyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0878742
• LogD (pH = 7.4): 3.0907059
• Log P: 3.0907423
• 摩尔折射率: 129.0695 cm^3
• 极化性: 49.622456 Å^3
• 极化表面积: 53.51 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: 3.04
• LOG S: -3.9
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5