N-[(2R)-1-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-1-oxopropan-2-yl]acetamide

• ChemBase编号: 561006
• 分子式: C20H25F2N3O3
• 平均质量: 393.4276064
• 单一同位素质量: 393.18639812
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@H](NC(=O)C)C)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: CC(=O)N[C@@H](C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F)C
• InChI: InChI=1S/C20H25F2N3O3/c1-13(23-14(2)26)19(28)24-5-3-20(4-6-24)10-18(27)25(12-20)11-15-7-16(21)9-17(22)8-15/h7-9,13H,3-6,10-12H2,1-2H3,(H,23,26)/t13-/m1/s1
• InChIKey: KCARYPROOGXJMM-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-1-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-1-oxopropan-2-yl]acetamide
• IUPAC传统名: N-[(2R)-1-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-1-oxopropan-2-yl]acetamide
• 别名: N-{(1R)-2-[2-(3,5-difluorobenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]-1-methyl-2-oxoethyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.821482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33039626
• LogD (pH = 7.4): 0.330395
• Log P: 0.33039647
• 摩尔折射率: 99.1632 cm^3
• 极化性: 37.74265 Å^3
• 极化表面积: 69.72 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: 1.1
• LOG S: -3.01
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4