ethyl (4aS,8aR)-6-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 770691
• 分子式: C16H26N6O3
• 平均质量: 350.41604
• 单一同位素质量: 350.20663872
• SMILES: c1(nnn(c1)CCN)C(=O)N1C[C@]2(C(=O)OCC)[C@@H](CC1)NCCC2
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)OCC
• InChI: InChI=1S/C16H26N6O3/c1-2-25-15(24)16-5-3-7-18-13(16)4-8-21(11-16)14(23)12-10-22(9-6-17)20-19-12/h10,13,18H,2-9,11,17H2,1H3/t13-,16+/m1/s1
• InChIKey: VFNRBYCLQXMAJH-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-[1-(2-aminoethyl)-1,2,3-triazole-4-carbonyl]-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]carbonyl}octahydro-1,6-naphthyridine-4a(2H)-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.9529543
• LogD (pH = 7.4): -4.8922544
• Log P: -0.8120473
• 摩尔折射率: 102.788 cm^3
• 极化性: 35.402714 Å^3
• 极化表面积: 115.37 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: 7
• 质子供体: 2
• Log P: -1.39
• LOG S: -1.88
• 极化表面积: 115.37 Å^2
• 可自由旋转的化学键: 6