1-{2-[(4aR,8aR)-6-[(2E)-3-phenylprop-2-en-1-yl]-decahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}-4-phenylpyrrolidin-2-one

• ChemBase编号: 540315
• 分子式: C29H35N3O2
• 平均质量: 457.6071
• 单一同位素质量: 457.27292738
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N1[C@H]2[C@@H](CN(CC2)C/C=C/c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@H]1CCN(C2)C/C=C/c1ccccc1)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C29H35N3O2/c33-28-19-26(24-12-5-2-6-13-24)21-31(28)22-29(34)32-17-8-14-25-20-30(18-15-27(25)32)16-7-11-23-9-3-1-4-10-23/h1-7,9-13,25-27H,8,14-22H2/b11-7+/t25-,26?,27-/m1/s1
• InChIKey: QIUUEZLNBVFMGU-MSMZCZMASA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4aR,8aR)-6-[(2E)-3-phenylprop-2-en-1-yl]-decahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}-4-phenylpyrrolidin-2-one
• IUPAC传统名: 1-{2-[(4aR,8aR)-6-[(2E)-3-phenylprop-2-en-1-yl]-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}-4-phenylpyrrolidin-2-one
• 别名: 1-{2-oxo-2-[(4aR*,8aR*)-6-[(2E)-3-phenyl-2-propen-1-yl]octahydro-1,6-naphthyridin-1(2H)-yl]ethyl}-4-phenyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.440798
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.11416947
• LogD (pH = 7.4): 1.8438987
• Log P: 3.0727906
• 摩尔折射率: 137.0895 cm^3
• 极化性: 52.83692 Å^3
• 极化表面积: 43.86 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: 4.24
• LOG S: -4.38
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6