8-[(1S,3R)-3-aminocyclopentanecarbonyl]-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 642731
• 分子式: C21H27F2N3O2
• 平均质量: 391.4547864
• 单一同位素质量: 391.20713356
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@@H]1C[C@H](N)CC1)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H27F2N3O2/c22-17-4-1-14(9-18(17)23)12-26-13-21(11-19(26)27)5-7-25(8-6-21)20(28)15-2-3-16(24)10-15/h1,4,9,15-16H,2-3,5-8,10-13,24H2/t15-,16+/m0/s1
• InChIKey: XWDCBZJAXZCUHR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1S,3R)-3-aminocyclopentanecarbonyl]-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(1S,3R)-3-aminocyclopentanecarbonyl]-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[(1S*,3R*)-3-aminocyclopentyl]carbonyl}-2-(3,4-difluorobenzyl)-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): -1.9822628
• LogD (pH = 7.4): -1.5779849
• Log P: 1.0422487
• 摩尔折射率: 101.794 cm^3
• 极化性: 39.093452 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.05
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 3