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

• ChemBase编号: 478741
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3nc(c[nH]3)C)CC2)CCC1=O)CC1CCNCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CC1CCNCC1)CCN(C2)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C19H29N5O2/c1-13-10-21-18(22-13)19(26)23-9-6-16-15(12-23)2-3-17(25)24(16)11-14-4-7-20-8-5-14/h10,14-16,20H,2-9,11-12H2,1H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: BDTPOPBKLRCSFL-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.269933
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9317658
• LogD (pH = 7.4): -3.2623806
• Log P: -0.94228286
• 摩尔折射率: 99.2901 cm^3
• 极化性: 38.107124 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: 0.12
• LOG S: -3.23
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3