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

• ChemBase编号: 364525
• 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(CC2)CC2CCNCC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccc1)CCN(C2)CC1CCNCC1
• InChI: InChI=1S/C22H33N3O/c26-22-7-6-20-17-24(16-19-8-12-23-13-9-19)14-11-21(20)25(22)15-10-18-4-2-1-3-5-18/h1-5,19-21,23H,6-17H2/t20-,21+/m0/s1
• InChIKey: NIVWQNVVTHHJDE-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-phenylethyl)-6-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-phenylethyl)-6-(piperidin-4-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-phenylethyl)-6-(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): -4.8713474
• LogD (pH = 7.4): -3.6384523
• Log P: 1.8329281
• 摩尔折射率: 106.6925 cm^3
• 极化性: 41.887012 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.43
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5