(4aS,8aR)-N-(cyclohexylmethyl)-1-[2-(methylamino)ethyl]-2-oxo-decahydro-1,6-naphthyridine-6-carboxamide

• ChemBase编号: 491785
• 分子式: C19H34N4O2
• 平均质量: 350.49886
• 单一同位素质量: 350.26817635
• SMILES: N1([C@H]2[C@H](CN(C(=O)NCC3CCCCC3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C19H34N4O2/c1-20-10-12-23-17-9-11-22(14-16(17)7-8-18(23)24)19(25)21-13-15-5-3-2-4-6-15/h15-17,20H,2-14H2,1H3,(H,21,25)/t16-,17+/m0/s1
• InChIKey: FIAJHEOXLBFRRH-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.473292
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5983784
• LogD (pH = 7.4): -1.5470395
• Log P: 0.58233947
• 摩尔折射率: 98.6645 cm^3
• 极化性: 38.623028 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.59
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5