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

• ChemBase编号: 555930
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CC3CCNCC3)CC2)c(occ1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CC1CCNCC1)CCN(C2)C(=O)c1ccoc1C
• InChI: InChI=1S/C20H29N3O3/c1-14-17(7-11-26-14)20(25)22-10-6-18-16(13-22)2-3-19(24)23(18)12-15-4-8-21-9-5-15/h7,11,15-16,18,21H,2-6,8-10,12-13H2,1H3/t16-,18+/m0/s1
• InChIKey: ROJFUAPRAHKLMN-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-methylfuran-3-carbonyl)-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-methylfuran-3-carbonyl)-1-(piperidin-4-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(2-methyl-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): -2.9805968
• LogD (pH = 7.4): -2.312936
• Log P: 0.24066932
• 摩尔折射率: 99.9297 cm^3
• 极化性: 38.14858 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: 1.27
• LOG S: -2.91
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3