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

• ChemBase编号: 817087
• 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)Cc2ncccc2)CCC1=O)CCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccccn1
• InChI: InChI=1S/C21H27N3O2/c1-16-5-7-19(26-16)9-13-24-20-10-12-23(14-17(20)6-8-21(24)25)15-18-4-2-3-11-22-18/h2-5,7,11,17,20H,6,8-10,12-15H2,1H3/t17-,20+/m0/s1
• InChIKey: JQSBBPHQVVCTTA-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(pyridin-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(pyridin-2-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(5-methyl-2-furyl)ethyl]-6-(pyridin-2-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): -0.82334167
• LogD (pH = 7.4): 0.8786146
• Log P: 1.3479482
• 摩尔折射率: 101.3026 cm^3
• 极化性: 39.183254 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