1-(4-{2-[(4aR,8aS)-6-(4-phenylbutanoyl)-decahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one

• ChemBase编号: 664151
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: N1(C(=O)Cc2ccc(N3C(=O)NCC3)cc2)[C@@H]2[C@@H](CN(C(=O)CCCc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)CCCc1ccccc1)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C29H36N4O3/c34-27(10-4-8-22-6-2-1-3-7-22)31-18-15-26-24(21-31)9-5-17-33(26)28(35)20-23-11-13-25(14-12-23)32-19-16-30-29(32)36/h1-3,6-7,11-14,24,26H,4-5,8-10,15-21H2,(H,30,36)/t24-,26+/m1/s1
• InChIKey: IXYWUEWTTLZZAB-RSXGOPAZSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[(4aR,8aS)-6-(4-phenylbutanoyl)-decahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(4-{2-[(4aR,8aS)-6-(4-phenylbutanoyl)-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• 别名: 1-(4-{2-oxo-2-[(4aR*,8aS*)-6-(4-phenylbutanoyl)octahydro-1,6-naphthyridin-1(2H)-yl]ethyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4993222
• LogD (pH = 7.4): 2.4993227
• Log P: 2.4993227
• 摩尔折射率: 139.4965 cm^3
• 极化性: 53.787697 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -6.37
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7