(4aR,8aS)-1-butyl-6-{[5-(3-chlorophenyl)furan-2-yl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 433086
• 分子式: C23H29ClN2O2
• 平均质量: 400.94156
• 单一同位素质量: 400.19175586
• SMILES: N1([C@@H]2[C@@H](CN(Cc3oc(cc3)c3cc(Cl)ccc3)CC2)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1ccc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C23H29ClN2O2/c1-2-3-12-26-21-11-13-25(15-18(21)7-10-23(26)27)16-20-8-9-22(28-20)17-5-4-6-19(24)14-17/h4-6,8-9,14,18,21H,2-3,7,10-13,15-16H2,1H3/t18-,21+/m1/s1
• InChIKey: VEJTVUAKDSNFAC-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-butyl-6-{[5-(3-chlorophenyl)furan-2-yl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-butyl-6-{[5-(3-chlorophenyl)furan-2-yl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-butyl-6-{[5-(3-chlorophenyl)-2-furyl]methyl}octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8851727
• LogD (pH = 7.4): 2.5472364
• Log P: 3.9953246
• 摩尔折射率: 113.0461 cm^3
• 极化性: 45.225914 Å^3
• 极化表面积: 36.69 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: 5.46
• LOG S: -3.66
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4