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

• ChemBase编号: 717879
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3c(cco3)C)CC2)CCC1=O)CC1CCNCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CC1CCNCC1)CCN(C2)C(=O)c1occc1C
• InChI: InChI=1S/C20H29N3O3/c1-14-7-11-26-19(14)20(25)22-10-6-17-16(13-22)2-3-18(24)23(17)12-15-4-8-21-9-5-15/h7,11,15-17,21H,2-6,8-10,12-13H2,1H3/t16-,17+/m0/s1
• InChIKey: HQTKLMXPSOPVST-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-methylfuran-2-carbonyl)-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3-methylfuran-2-carbonyl)-1-(piperidin-4-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-methyl-2-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): -2.7467356
• LogD (pH = 7.4): -2.0790749
• Log P: 0.47453052
• 摩尔折射率: 99.6987 cm^3
• 极化性: 38.149403 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: 1.44
• LOG S: -3.05
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3