2-[(4aS,8aR)-4a-(hydroxymethyl)-1-[(5-methylfuran-2-yl)methyl]-decahydro-1,6-naphthyridin-6-yl]pyridine-3-carboxamide

• ChemBase编号: 415009
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: [C@@]12([C@H](N(Cc3oc(cc3)C)CCC2)CCN(c2c(C(=O)N)cccn2)C1)CO
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)c1ncccc1C(=O)N)Cc1ccc(o1)C
• InChI: InChI=1S/C21H28N4O3/c1-15-5-6-16(28-15)12-24-10-3-8-21(14-26)13-25(11-7-18(21)24)20-17(19(22)27)4-2-9-23-20/h2,4-6,9,18,26H,3,7-8,10-14H2,1H3,(H2,22,27)/t18-,21-/m1/s1
• InChIKey: BJMZQPMGDJBRBZ-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,8aR)-4a-(hydroxymethyl)-1-[(5-methylfuran-2-yl)methyl]-decahydro-1,6-naphthyridin-6-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[(4aS,8aR)-4a-(hydroxymethyl)-1-[(5-methylfuran-2-yl)methyl]-hexahydro-2H-1,6-naphthyridin-6-yl]pyridine-3-carboxamide
• 别名: 2-[(4aS*,8aR*)-4a-(hydroxymethyl)-1-[(5-methyl-2-furyl)methyl]octahydro-1,6-naphthyridin-6(2H)-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.724442
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8536034
• LogD (pH = 7.4): 0.008328509
• Log P: 0.981742
• 摩尔折射率: 108.7293 cm^3
• 极化性: 40.748352 Å^3
• 极化表面积: 95.83 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: 5
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.78
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5