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

• ChemBase编号: 693265
• 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(c3nc(ccn3)C)CC2)CCC1=O)CCc1oc(cc1)C
• Canonical SMILES: Cc1ccnc(n1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccc(o1)C
• InChI: InChI=1S/C20H26N4O2/c1-14-7-10-21-20(22-14)23-11-9-18-16(13-23)4-6-19(25)24(18)12-8-17-5-3-15(2)26-17/h3,5,7,10,16,18H,4,6,8-9,11-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: MRWKGYGDGSIWOC-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(4-methylpyrimidin-2-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(4-methylpyrimidin-2-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(5-methyl-2-furyl)ethyl]-6-(4-methylpyrimidin-2-yl)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): 1.5194234
• LogD (pH = 7.4): 1.5372099
• Log P: 1.5374416
• 摩尔折射率: 101.0694 cm^3
• 极化性: 37.843224 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.72
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4