6-[(2S)-1-acetylpyrrolidine-2-carbonyl]-1-methyl-3-(3-phenylphenyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 694461
• 分子式: C28H29N3O3
• 平均质量: 455.54816
• 单一同位素质量: 455.2208918
• SMILES: c12c(n(c(=O)c(c1)c1cc(c3ccccc3)ccc1)C)CCN(C(=O)[C@H]1N(C(=O)C)CCC1)C2
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)N1CCc2c(C1)cc(c(=O)n2C)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C28H29N3O3/c1-19(32)31-14-7-12-26(31)28(34)30-15-13-25-23(18-30)17-24(27(33)29(25)2)22-11-6-10-21(16-22)20-8-4-3-5-9-20/h3-6,8-11,16-17,26H,7,12-15,18H2,1-2H3/t26-/m0/s1
• InChIKey: LAGHBPCKVKMXTM-SANMLTNESA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2S)-1-acetylpyrrolidine-2-carbonyl]-1-methyl-3-(3-phenylphenyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-[(2S)-1-acetylpyrrolidine-2-carbonyl]-1-methyl-3-(3-phenylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-(1-acetyl-L-prolyl)-3-(3-biphenylyl)-1-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 19.982082
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9239283
• LogD (pH = 7.4): 1.9239283
• Log P: 1.9239283
• 摩尔折射率: 133.5384 cm^3
• 极化性: 51.77128 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.4
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3