8-[(2S)-2-aminopentanoyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 530269
• 分子式: C20H27F2N3O2
• 平均质量: 379.4440864
• 单一同位素质量: 379.20713356
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@@H](N)CCC)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: CCC[C@@H](C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F)N
• InChI: InChI=1S/C20H27F2N3O2/c1-2-3-17(23)19(27)24-6-4-20(5-7-24)11-18(26)25(13-20)12-14-8-15(21)10-16(22)9-14/h8-10,17H,2-7,11-13,23H2,1H3/t17-/m0/s1
• InChIKey: NHCLKQFDHFQLLG-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2S)-2-aminopentanoyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2S)-2-aminopentanoyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-L-norvalyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2010716
• LogD (pH = 7.4): 0.41137585
• Log P: 1.4786409
• 摩尔折射率: 98.8444 cm^3
• 极化性: 37.97927 Å^3
• 极化表面积: 66.64 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: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.81
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5