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

• ChemBase编号: 391761
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1([C@H]2[C@H](CN(C(=O)C3(N)CCC3)CC2)CCC1=O)CC1CCNCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CC1CCNCC1)CCN(C2)C(=O)C1(N)CCC1
• InChI: InChI=1S/C19H32N4O2/c20-19(7-1-8-19)18(25)22-11-6-16-15(13-22)2-3-17(24)23(16)12-14-4-9-21-10-5-14/h14-16,21H,1-13,20H2/t15-,16+/m0/s1
• InChIKey: JVFMMLPKKSCFGA-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.679341
• LogD (pH = 7.4): -4.426717
• Log P: -0.73916143
• 摩尔折射率: 96.8078 cm^3
• 极化性: 38.284435 Å^3
• 极化表面积: 78.67 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: -3.02
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3