1-[(4aR,8aS)-1-(5-fluoro-1H-indole-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one

• ChemBase编号: 567542
• 分子式: C26H28FN3O3
• 平均质量: 449.5172232
• 单一同位素质量: 449.21146999
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CN(C(=O)CCOc4ccccc4)CC3)CCC2)[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C26H28FN3O3/c27-20-8-9-22-19(15-20)16-23(28-22)26(32)30-12-4-5-18-17-29(13-10-24(18)30)25(31)11-14-33-21-6-2-1-3-7-21/h1-3,6-9,15-16,18,24,28H,4-5,10-14,17H2/t18-,24+/m1/s1
• InChIKey: NWZKMVHPURKJDC-KOSHJBKYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(5-fluoro-1H-indole-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(5-fluoro-1H-indole-2-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• 别名: (4aR*,8aS*)-1-[(5-fluoro-1H-indol-2-yl)carbonyl]-6-(3-phenoxypropanoyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 12.395543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8906791
• LogD (pH = 7.4): 2.8906755
• Log P: 2.8906794
• 摩尔折射率: 123.7798 cm^3
• 极化性: 48.30308 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -6.12
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 5