(4aR,8aS)-1-[(3-fluorophenyl)methyl]-6-[4-(4-methylphenyl)benzoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 324487
• 分子式: C29H29FN2O2
• 平均质量: 456.5511632
• 单一同位素质量: 456.2213064
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3ccc(c4ccc(cc4)C)cc3)CC2)CCC1=O)Cc1cc(F)ccc1
• Canonical SMILES: Cc1ccc(cc1)c1ccc(cc1)C(=O)N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1cccc(c1)F
• InChI: InChI=1S/C29H29FN2O2/c1-20-5-7-22(8-6-20)23-9-11-24(12-10-23)29(34)31-16-15-27-25(19-31)13-14-28(33)32(27)18-21-3-2-4-26(30)17-21/h2-12,17,25,27H,13-16,18-19H2,1H3/t25-,27+/m1/s1
• InChIKey: KQKQHSQAJIDFQF-VPUSJEBWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[(3-fluorophenyl)methyl]-6-[4-(4-methylphenyl)benzoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[(3-fluorophenyl)methyl]-6-[4-(4-methylphenyl)benzoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(3-fluorobenzyl)-6-[(4'-methyl-4-biphenylyl)carbonyl]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): 4.824325
• LogD (pH = 7.4): 4.8243256
• Log P: 4.8243256
• 摩尔折射率: 132.2986 cm^3
• 极化性: 51.439983 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 4.58
• LOG S: -6.33
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4