(4aS,8aR)-6-[(2-methylphenyl)methyl]-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 697627
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1([C@H]2[C@H](CN(Cc3c(C)cccc3)CC2)CCC1=O)CC1CCNCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CC1CCNCC1)CCN(C2)Cc1ccccc1C
• InChI: InChI=1S/C22H33N3O/c1-17-4-2-3-5-19(17)15-24-13-10-21-20(16-24)6-7-22(26)25(21)14-18-8-11-23-12-9-18/h2-5,18,20-21,23H,6-16H2,1H3/t20-,21+/m0/s1
• InChIKey: QECFZFQLMKTUCR-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(2-methylphenyl)methyl]-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(2-methylphenyl)methyl]-1-(piperidin-4-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(2-methylbenzyl)-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): -4.4984713
• LogD (pH = 7.4): -2.4210851
• Log P: 2.0576882
• 摩尔折射率: 106.9787 cm^3
• 极化性: 41.80613 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.17
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4