1-[(4aR,8aS)-1-[2-(2,3-difluorophenyl)acetyl]-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one

• ChemBase编号: 555136
• 分子式: C25H28F2N2O3
• 平均质量: 442.4982264
• 单一同位素质量: 442.20679921
• SMILES: N1(C(=O)Cc2c(c(F)ccc2)F)[C@@H]2[C@@H](CN(C(=O)CCOc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)Cc1cccc(c1F)F)CCOc1ccccc1
• InChI: InChI=1S/C25H28F2N2O3/c26-21-10-4-6-18(25(21)27)16-24(31)29-13-5-7-19-17-28(14-11-22(19)29)23(30)12-15-32-20-8-2-1-3-9-20/h1-4,6,8-10,19,22H,5,7,11-17H2/t19-,22+/m1/s1
• InChIKey: DTXZLVKMYRNAQF-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-[2-(2,3-difluorophenyl)acetyl]-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-[2-(2,3-difluorophenyl)acetyl]-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• 别名: (4aR*,8aS*)-1-[(2,3-difluorophenyl)acetyl]-6-(3-phenoxypropanoyl)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): 2.9947834
• LogD (pH = 7.4): 2.9947836
• Log P: 2.9947836
• 摩尔折射率: 117.0836 cm^3
• 极化性: 44.858627 Å^3
• 极化表面积: 49.85 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: 3.18
• LOG S: -4.76
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6