(4aS,8aR)-6-(4-methyl-1H-imidazole-5-carbonyl)-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 403591
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CC3CCNCC3)CC2)c(nc[nH]1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CC1CCNCC1)CCN(C2)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C19H29N5O2/c1-13-18(22-12-21-13)19(26)23-9-6-16-15(11-23)2-3-17(25)24(16)10-14-4-7-20-8-5-14/h12,14-16,20H,2-11H2,1H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: KWDJCJZAPKHVHU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(4-methyl-1H-imidazole-5-carbonyl)-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5-methyl-3H-imidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(4-methyl-1H-imidazol-5-yl)carbonyl]-1-(piperidin-4-ylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.97826
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.518887
• LogD (pH = 7.4): -3.7219524
• Log P: -1.5374469
• 摩尔折射率: 99.6904 cm^3
• 极化性: 38.10307 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 0.03
• LOG S: -3.16
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3