1-{4-[(4aR,8aS)-6-(4-phenylbutanoyl)-decahydro-1,6-naphthyridine-1-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 344603
• 分子式: C29H35N3O3
• 平均质量: 473.6065
• 单一同位素质量: 473.267842
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)[C@@H]2[C@@H](CN(C(=O)CCCc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1ccc(cc1)N1CCCC1=O)CCCc1ccccc1
• InChI: InChI=1S/C29H35N3O3/c33-27(11-4-9-22-7-2-1-3-8-22)30-20-17-26-24(21-30)10-5-19-32(26)29(35)23-13-15-25(16-14-23)31-18-6-12-28(31)34/h1-3,7-8,13-16,24,26H,4-6,9-12,17-21H2/t24-,26+/m1/s1
• InChIKey: ZUDJKFQAYLROAF-RSXGOPAZSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4aR,8aS)-6-(4-phenylbutanoyl)-decahydro-1,6-naphthyridine-1-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[(4aR,8aS)-6-(4-phenylbutanoyl)-octahydro-1,6-naphthyridine-1-carbonyl]phenyl}pyrrolidin-2-one
• 别名: 1-(4-{[(4aR*,8aS*)-6-(4-phenylbutanoyl)octahydro-1,6-naphthyridin-1(2H)-yl]carbonyl}phenyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.027554
• LogD (pH = 7.4): 3.0275545
• Log P: 3.0275545
• 摩尔折射率: 136.736 cm^3
• 极化性: 52.4355 Å^3
• 极化表面积: 60.93 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: 3.19
• LOG S: -5.67
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6