(4aR,8aS)-6-[(2,5-difluorophenyl)methyl]-1-(3,3-diphenylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 569424
• 分子式: C30H32F2N2O
• 平均质量: 474.5846864
• 单一同位素质量: 474.24827009
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(ccc(c3)F)F)CC2)CCC1=O)CCC(c1ccccc1)c1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2CCC(c1ccccc1)c1ccccc1)F
• InChI: InChI=1S/C30H32F2N2O/c31-26-12-13-28(32)25(19-26)21-33-17-16-29-24(20-33)11-14-30(35)34(29)18-15-27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,12-13,19,24,27,29H,11,14-18,20-21H2/t24-,29+/m1/s1
• InChIKey: UUCGQPXVMMJMTF-GIGWZHCTSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(2,5-difluorophenyl)methyl]-1-(3,3-diphenylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(2,5-difluorophenyl)methyl]-1-(3,3-diphenylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(2,5-difluorobenzyl)-1-(3,3-diphenylpropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 极化性: 52.185497 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5470939
• LogD (pH = 7.4): 5.210458
• Log P: 5.603838
• 摩尔折射率: 136.0081 cm^3

Provided by Chembridge

• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 0
• Log P: 5.8
• LOG S: -5.2