(4aS,8aR)-6-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 393394
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: N1([C@H]2[C@H](CN(Cc3n(ccn3)CC)CC2)CCC1=O)CC1CCNCC1
• Canonical SMILES: CCn1ccnc1CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CC1CCNCC1
• InChI: InChI=1S/C20H33N5O/c1-2-24-12-10-22-19(24)15-23-11-7-18-17(14-23)3-4-20(26)25(18)13-16-5-8-21-9-6-16/h10,12,16-18,21H,2-9,11,13-15H2,1H3/t17-,18+/m0/s1
• InChIKey: UNLKMLSXPXEERC-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(1-ethylimidazol-2-yl)methyl]-1-(piperidin-4-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(1-ethyl-1H-imidazol-2-yl)methyl]-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: 1
• LogD (pH = 5.5): -4.9279733
• LogD (pH = 7.4): -2.7692416
• Log P: 0.07944728
• 摩尔折射率: 103.8646 cm^3
• 极化性: 40.44108 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.86
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5