(4aS,8aR)-6-[5-(methoxymethyl)furan-2-carbonyl]-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 768448
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)c2oc(cc2)COC)C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(o1)COC
• InChI: InChI=1S/C18H26N2O4/c1-3-9-20-15-8-10-19(11-13(15)4-7-17(20)21)18(22)16-6-5-14(24-16)12-23-2/h5-6,13,15H,3-4,7-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: XQEONPCKUJPTBO-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[5-(methoxymethyl)furan-2-carbonyl]-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[5-(methoxymethyl)furan-2-carbonyl]-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[5-(methoxymethyl)-2-furoyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.53185797
• LogD (pH = 7.4): 0.5318584
• Log P: 0.5318584
• 摩尔折射率: 90.4003 cm^3
• 极化性: 34.46115 Å^3
• 极化表面积: 62.99 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: 0
• Log P: 1.3
• LOG S: -2.75
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5