(4aR,8aR)-1-(3-fluorobenzoyl)-6-(3-methoxybenzoyl)-decahydro-1,6-naphthyridine

• ChemBase编号: 504920
• 分子式: C23H25FN2O3
• 平均质量: 396.4546032
• 单一同位素质量: 396.18492089
• SMILES: N1(C(=O)c2cc(F)ccc2)[C@H]2[C@@H](CN(C(=O)c3cc(OC)ccc3)CC2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CC[C@@H]2[C@@H](C1)CCCN2C(=O)c1cccc(c1)F
• InChI: InChI=1S/C23H25FN2O3/c1-29-20-9-3-6-17(14-20)22(27)25-12-10-21-18(15-25)7-4-11-26(21)23(28)16-5-2-8-19(24)13-16/h2-3,5-6,8-9,13-14,18,21H,4,7,10-12,15H2,1H3/t18-,21-/m1/s1
• InChIKey: BOFNBJNQBLMWAQ-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-1-(3-fluorobenzoyl)-6-(3-methoxybenzoyl)-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aR)-1-(3-fluorobenzoyl)-6-(3-methoxybenzoyl)-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aR*)-1-(3-fluorobenzoyl)-6-(3-methoxybenzoyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8145027
• LogD (pH = 7.4): 2.8145032
• Log P: 2.8145032
• 摩尔折射率: 109.288 cm^3
• 极化性: 41.05905 Å^3
• 极化表面积: 49.85 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: 2.68
• LOG S: -4.47
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2