(4aS,8aR)-1-(3-methoxypropyl)-6-(1-phenylpiperidin-4-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 656580
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1([C@H]2[C@H](CN(C3CCN(CC3)c3ccccc3)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H35N3O2/c1-28-17-5-13-26-22-12-16-25(18-19(22)8-9-23(26)27)21-10-14-24(15-11-21)20-6-3-2-4-7-20/h2-4,6-7,19,21-22H,5,8-18H2,1H3/t19-,22+/m0/s1
• InChIKey: BMGDCEMYDVIIQR-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-(1-phenylpiperidin-4-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methoxypropyl)-6-(1-phenylpiperidin-4-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methoxypropyl)-6-(1-phenylpiperidin-4-yl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7828337
• LogD (pH = 7.4): -0.6236492
• Log P: 1.6463454
• 摩尔折射率: 114.209 cm^3
• 极化性: 44.018265 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6