(1S,6R)-3-{2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 842953
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)F)CN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C20H26FN3O3/c21-14-1-5-17(6-2-14)27-18-7-9-23(10-8-18)20(26)13-24-12-16-4-3-15(22-16)11-19(24)25/h1-2,5-6,15-16,18,22H,3-4,7-13H2/t15-,16+/m1/s1
• InChIKey: LBCTUKPPILVQJG-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-{2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-{2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-{2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 19.474937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7799942
• LogD (pH = 7.4): -1.9593617
• Log P: 0.42963973
• 摩尔折射率: 97.9062 cm^3
• 极化性: 38.25259 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.46
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4