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

• ChemBase编号: 762015
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1([C@H]2[C@H](CN(C(=O)N3CCCC3)CC2)CCC1=O)CCc1oc(cc1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccc(o1)C)CCN(C2)C(=O)N1CCCC1
• InChI: InChI=1S/C20H29N3O3/c1-15-4-6-17(26-15)8-13-23-18-9-12-22(14-16(18)5-7-19(23)24)20(25)21-10-2-3-11-21/h4,6,16,18H,2-3,5,7-14H2,1H3/t16-,18+/m0/s1
• InChIKey: FIYWGFCATVLXEC-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(pyrrolidine-1-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(pyrrolidine-1-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(5-methyl-2-furyl)ethyl]-6-(pyrrolidin-1-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5061732
• LogD (pH = 7.4): 0.50617397
• Log P: 0.50617397
• 摩尔折射率: 99.6514 cm^3
• 极化性: 37.97416 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.99
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 3