(4aR,8aS)-6-(3-fluorobenzoyl)-1-(oxolane-2-carbonyl)-decahydro-1,6-naphthyridine

• ChemBase编号: 681619
• 分子式: C20H25FN2O3
• 平均质量: 360.4225032
• 单一同位素质量: 360.18492089
• SMILES: N1(C(=O)C2OCCC2)[C@@H]2[C@@H](CN(C(=O)c3cc(F)ccc3)CC2)CCC1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)C1CCCO1
• InChI: InChI=1S/C20H25FN2O3/c21-16-6-1-4-14(12-16)19(24)22-10-8-17-15(13-22)5-2-9-23(17)20(25)18-7-3-11-26-18/h1,4,6,12,15,17-18H,2-3,5,7-11,13H2/t15-,17+,18?/m1/s1
• InChIKey: NEIUJWFBWYECKQ-OEQNEYKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(3-fluorobenzoyl)-1-(oxolane-2-carbonyl)-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-6-(3-fluorobenzoyl)-1-(oxolane-2-carbonyl)-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-6-(3-fluorobenzoyl)-1-(tetrahydro-2-furanylcarbonyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 19.918306
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.561632
• LogD (pH = 7.4): 1.5616322
• Log P: 1.5616322
• 摩尔折射率: 95.894 cm^3
• 极化性: 36.52804 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.36
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2