(4aS,8aR)-N-(furan-2-ylmethyl)-1-(4-hydroxybutyl)-2-oxo-decahydro-1,6-naphthyridine-6-carboxamide

• ChemBase编号: 583714
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1([C@H]2[C@H](CN(C(=O)NCc3occc3)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)NCc1ccco1
• InChI: InChI=1S/C18H27N3O4/c22-10-2-1-8-21-16-7-9-20(13-14(16)5-6-17(21)23)18(24)19-12-15-4-3-11-25-15/h3-4,11,14,16,22H,1-2,5-10,12-13H2,(H,19,24)/t14-,16+/m0/s1
• InChIKey: TZGVKPIYWFDLET-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.617763
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.49560076
• LogD (pH = 7.4): -0.49560022
• Log P: -0.4956002
• 摩尔折射率: 93.0009 cm^3
• 极化性: 35.74955 Å^3
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.09
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 6