N-({8-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-fluorobenzamide

• ChemBase编号: 336339
• 分子式: C24H29FN2O3
• 平均质量: 412.4970632
• 单一同位素质量: 412.21622102
• SMILES: C(=O)([C@@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC2(OC(CNC(=O)c3c(F)cccc3)CC2)CC1
• Canonical SMILES: O=C([C@H]1C[C@H]2C[C@@H]1C=C2)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccccc1F
• InChI: InChI=1S/C24H29FN2O3/c25-21-4-2-1-3-19(21)22(28)26-15-18-7-8-24(30-18)9-11-27(12-10-24)23(29)20-14-16-5-6-17(20)13-16/h1-6,16-18,20H,7-15H2,(H,26,28)/t16-,17+,18?,20+/m1/s1
• InChIKey: UMZVDMHATMLSKQ-DESAJYIVSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-fluorobenzamide
• IUPAC传统名: N-({8-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-fluorobenzamide
• 别名: N-({8-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.230887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2036443
• LogD (pH = 7.4): 2.203646
• Log P: 2.2036464
• 摩尔折射率: 113.1289 cm^3
• 极化性: 42.898636 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -6.34
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4