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

• ChemBase编号: 642191
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1([C@H]2[C@H](CN(Cc3oc(cc3)C)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: Cc1ccc(o1)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccn1
• InChI: InChI=1S/C21H27N3O2/c1-16-5-7-19(26-16)15-23-12-10-20-17(14-23)6-8-21(25)24(20)13-9-18-4-2-3-11-22-18/h2-5,7,11,17,20H,6,8-10,12-15H2,1H3/t17-,20+/m0/s1
• InChIKey: RITNEACKRUTQGO-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(5-methylfuran-2-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(5-methylfuran-2-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(5-methyl-2-furyl)methyl]-1-(2-pyridin-2-ylethyl)octahydro-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): -1.4808056
• LogD (pH = 7.4): 0.29129738
• Log P: 1.5250012
• 摩尔折射率: 101.1366 cm^3
• 极化性: 39.183266 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.33
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5