(4aS,8aR)-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 754952
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1([C@H]2[C@H](CN(Cc3onc(c3)C)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)Cc1onc(c1)C
• InChI: InChI=1S/C20H26N4O2/c1-15-12-18(26-22-15)14-23-10-8-19-16(13-23)5-6-20(25)24(19)11-7-17-4-2-3-9-21-17/h2-4,9,12,16,19H,5-8,10-11,13-14H2,1H3/t16-,19+/m0/s1
• InChIKey: UHCMCTBLMSEZRO-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(3-methylisoxazol-5-yl)methyl]-1-(2-pyridin-2-ylethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.905065
• LogD (pH = 7.4): -0.090730175
• Log P: 0.6811099
• 摩尔折射率: 99.507 cm^3
• 极化性: 38.303463 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -1.23
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5