(4aS,8aR)-6-(furan-3-carbonyl)-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 614741
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cocc3)CC2)CCC1=O)CC1CCNCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CC1CCNCC1)CCN(C2)C(=O)c1cocc1
• InChI: InChI=1S/C19H27N3O3/c23-18-2-1-15-12-21(19(24)16-6-10-25-13-16)9-5-17(15)22(18)11-14-3-7-20-8-4-14/h6,10,13-15,17,20H,1-5,7-9,11-12H2/t15-,17+/m0/s1
• InChIKey: XOZBVDLBLQBTSY-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(furan-3-carbonyl)-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(furan-3-carbonyl)-1-(piperidin-4-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-furoyl)-1-(piperidin-4-ylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1801581
• LogD (pH = 7.4): -2.5124974
• Log P: 0.041108005
• 摩尔折射率: 94.78 cm^3
• 极化性: 36.386242 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.41
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3