(4aS,8aR)-1-(2-aminoethyl)-6-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 713679
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCN)CC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C18H26N4O3/c1-11-9-14(17(24)20-12(11)2)18(25)21-7-5-15-13(10-21)3-4-16(23)22(15)8-6-19/h9,13,15H,3-8,10,19H2,1-2H3,(H,20,24)/t13-,15+/m0/s1
• InChIKey: UYTOZUAJIKRZBS-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.008748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.521811
• LogD (pH = 7.4): -3.3213508
• Log P: -1.675167
• 摩尔折射率: 96.1485 cm^3
• 极化性: 36.392532 Å^3
• 极化表面积: 95.74 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: 4
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.38
• 极化表面积: 99.5 Å^2
• 可自由旋转的化学键: 3