(4aS,8aR)-N-ethyl-1-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-decahydro-1,6-naphthyridine-6-carboxamide

• ChemBase编号: 746097
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: N1([C@H]2[C@H](CN(C(=O)NCC)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: CCNC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C16H25N5O2/c1-2-18-16(23)20-7-6-14-12(10-20)3-4-15(22)21(14)8-5-13-9-17-11-19-13/h9,11-12,14H,2-8,10H2,1H3,(H,17,19)(H,18,23)/t12-,14+/m0/s1
• InChIKey: UVXCHGDTZSBUHE-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-N-ethyl-1-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-decahydro-1,6-naphthyridine-6-carboxamide
• IUPAC传统名: (4aS,8aR)-N-ethyl-1-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-hexahydro-3H-1,6-naphthyridine-6-carboxamide
• 别名: (4aS*,8aR*)-N-ethyl-1-[2-(1H-imidazol-4-yl)ethyl]-2-oxooctahydro-1,6-naphthyridine-6(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.098492
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.675264
• LogD (pH = 7.4): -0.9382501
• Log P: -0.8862447
• 摩尔折射率: 86.6883 cm^3
• 极化性: 33.215458 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.04
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4