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

• ChemBase编号: 315230
• 分子式: C21H29F2N3O2
• 平均质量: 393.4706664
• 单一同位素质量: 393.22278362
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@@H](N)CCCC)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: CCCC[C@@H](C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F)N
• InChI: InChI=1S/C21H29F2N3O2/c1-2-3-4-18(24)20(28)25-7-5-21(6-8-25)12-19(27)26(14-21)13-15-9-16(22)11-17(23)10-15/h9-11,18H,2-8,12-14,24H2,1H3/t18-/m0/s1
• InChIKey: CFUOOROBAOZWMY-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2S)-2-aminohexanoyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2S)-2-aminohexanoyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-L-norleucyl-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): -0.75633734
• LogD (pH = 7.4): 0.85621405
• Log P: 1.9232095
• 摩尔折射率: 103.4454 cm^3
• 极化性: 39.80939 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.37
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6