(4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-[2-(thiophen-3-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 692189
• 分子式: C22H25FN2O2S
• 平均质量: 400.5095032
• 单一同位素质量: 400.16207727
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)Cc3cscc3)CC2)CCC1=O)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)Cc1cscc1
• InChI: InChI=1S/C22H25FN2O2S/c23-19-3-1-2-16(12-19)6-10-25-20-7-9-24(14-18(20)4-5-21(25)26)22(27)13-17-8-11-28-15-17/h1-3,8,11-12,15,18,20H,4-7,9-10,13-14H2/t18-,20+/m1/s1
• InChIKey: ULLAHDKNNLAJIH-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-[2-(thiophen-3-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-[2-(thiophen-3-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[2-(3-fluorophenyl)ethyl]-6-(3-thienylacetyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.712947
• LogD (pH = 7.4): 2.7129471
• Log P: 2.7129471
• 摩尔折射率: 108.0334 cm^3
• 极化性: 41.31163 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 4.27
• LOG S: -3.8
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5