(4aS,8aR)-1-(3-aminopropyl)-N-(cyclohexylmethyl)-2-oxo-decahydro-1,6-naphthyridine-6-carboxamide

• ChemBase编号: 629355
• 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)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C19H34N4O2/c20-10-4-11-23-17-9-12-22(14-16(17)7-8-18(23)24)19(25)21-13-15-5-2-1-3-6-15/h15-17H,1-14,20H2,(H,21,25)/t16-,17+/m0/s1
• InChIKey: ZPYZMQLFBHJTFZ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.519743
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.798802
• LogD (pH = 7.4): -2.0744908
• Log P: 0.20971884
• 摩尔折射率: 98.7553 cm^3
• 极化性: 38.623028 Å^3
• 极化表面积: 78.67 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: 2.13
• LOG S: -3.58
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5