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

• ChemBase编号: 733542
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)c2oc(cc2)COC)C[C@H]2[C@H](N(C(=O)CC2)CCCC)CC1
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(o1)COC
• InChI: InChI=1S/C19H28N2O4/c1-3-4-10-21-16-9-11-20(12-14(16)5-8-18(21)22)19(23)17-7-6-15(25-17)13-24-2/h6-7,14,16H,3-5,8-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: MHGQWEBAUHBAGI-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-[5-(methoxymethyl)furan-2-carbonyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-[5-(methoxymethyl)furan-2-carbonyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-6-[5-(methoxymethyl)-2-furoyl]octahydro-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): 0.9764266
• LogD (pH = 7.4): 0.9764271
• Log P: 0.9764271
• 摩尔折射率: 95.0013 cm^3
• 极化性: 36.294064 Å^3
• 极化表面积: 62.99 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: 0
• Log P: 1.84
• LOG S: -3.31
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6