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

• ChemBase编号: 855384
• 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(CC2)Cc2ccncc2)CCC1=O)CCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O2/c1-16-2-4-19(26-16)8-13-24-20-9-12-23(14-17-6-10-22-11-7-17)15-18(20)3-5-21(24)25/h2,4,6-7,10-11,18,20H,3,5,8-9,12-15H2,1H3/t18-,20+/m0/s1
• InChIKey: MIVPOTALWMJJDP-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(pyridin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(pyridin-4-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(5-methyl-2-furyl)ethyl]-6-(pyridin-4-ylmethyl)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): -1.652173
• LogD (pH = 7.4): 0.09173095
• Log P: 1.2664763
• 摩尔折射率: 101.8248 cm^3
• 极化性: 39.18216 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