(4aS,8aR)-6-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 568920
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1([C@H]2[C@H](CN(Cc3c(c(ncc3CO)C)O)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1c(CO)cnc(c1O)C
• InChI: InChI=1S/C20H31N3O4/c1-14-20(26)17(16(13-24)10-21-14)12-22-8-6-18-15(11-22)4-5-19(25)23(18)7-3-9-27-2/h10,15,18,24,26H,3-9,11-13H2,1-2H3/t15-,18+/m0/s1
• InChIKey: HTEQEHIUYPWVCK-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.208626
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.777265
• LogD (pH = 7.4): -2.1099887
• Log P: -1.5880076
• 摩尔折射率: 104.1034 cm^3
• 极化性: 40.185192 Å^3
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.06
• LOG S: -3.21
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 7