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

• ChemBase编号: 861786
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1([C@H]2[C@H](CN(C(=O)NCc3occc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)NCc1ccco1
• InChI: InChI=1S/C17H26N4O3/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: FZSPCACKCUWJJL-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5978775
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.927941
• LogD (pH = 7.4): -2.8766026
• Log P: -0.74722403
• 摩尔折射率: 89.923 cm^3
• 极化性: 34.79099 Å^3
• 极化表面积: 77.82 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: 4
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.09
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 5