2-[(3,4-difluorophenyl)methyl]-8-[(2S)-2-(methylamino)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 651538
• 分子式: C19H25F2N3O2
• 平均质量: 365.4175064
• 单一同位素质量: 365.1914835
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@@H](NC)C)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: CN[C@H](C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C19H25F2N3O2/c1-13(22-2)18(26)23-7-5-19(6-8-23)10-17(25)24(12-19)11-14-3-4-15(20)16(21)9-14/h3-4,9,13,22H,5-8,10-12H2,1-2H3/t13-/m0/s1
• InChIKey: UYYAZQVWFBPXFM-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-[(2S)-2-(methylamino)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-[(2S)-2-(methylamino)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-(N-methyl-L-alanyl)-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): -2.074316
• LogD (pH = 7.4): -0.5743411
• Log P: 0.94413024
• 摩尔折射率: 94.494 cm^3
• 极化性: 36.148476 Å^3
• 极化表面积: 52.65 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: 1.2
• LOG S: -2.89
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4