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

• ChemBase编号: 758428
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: N1([C@H]2[C@H](CN(C(=O)NCc3sccc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)NCc1cccs1
• InChI: InChI=1S/C17H26N4O2S/c1-18-7-9-21-15-6-8-20(12-13(15)4-5-16(21)22)17(23)19-11-14-3-2-10-24-14/h2-3,10,13,15,18H,4-9,11-12H2,1H3,(H,19,23)/t13-,15+/m0/s1
• InChIKey: XRGYNPLAAGGJSB-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.950163
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.0753064
• LogD (pH = 7.4): -2.0239682
• Log P: 0.10541072
• 摩尔折射率: 94.422 cm^3
• 极化性: 36.572647 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: 0.69
• LOG S: -2.35
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5