(4aS,8aR)-6-[(5-methoxy-1H-indazol-3-yl)methyl]-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 511056
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1([C@H]2[C@H](CN(Cc3n[nH]c4c3cc(cc4)OC)CC2)CCC1=O)CCC(C)C
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCC(C)C
• InChI: InChI=1S/C22H32N4O2/c1-15(2)8-11-26-21-9-10-25(13-16(21)4-7-22(26)27)14-20-18-12-17(28-3)5-6-19(18)23-24-20/h5-6,12,15-16,21H,4,7-11,13-14H2,1-3H3,(H,23,24)/t16-,21+/m0/s1
• InChIKey: ULRPIOKGZDMKAU-HRAATJIYSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(5-methoxy-1H-indazol-3-yl)methyl]-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(5-methoxy-1H-indazol-3-yl)methyl]-1-(3-methylbutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(5-methoxy-1H-indazol-3-yl)methyl]-1-(3-methylbutyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.078382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7180346E-4
• LogD (pH = 7.4): 1.7356621
• Log P: 2.2976885
• 摩尔折射率: 111.3414 cm^3
• 极化性: 44.219467 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.83
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6