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

• ChemBase编号: 358817
• 分子式: C19H25F2N3O3
• 平均质量: 381.4169064
• 单一同位素质量: 381.18639812
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@@H]([C@@H](O)C)N)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: C[C@@H]([C@H](C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F)N)O
• InChI: InChI=1S/C19H25F2N3O3/c1-12(25)17(22)18(27)23-6-4-19(5-7-23)9-16(26)24(11-19)10-13-2-3-14(20)15(21)8-13/h2-3,8,12,17,25H,4-7,9-11,22H2,1H3/t12-,17+/m0/s1
• InChIKey: WFRMYTONHQDFHB-YVEFUNNKSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2R,3S)-2-amino-3-hydroxybutanoyl]-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2R,3S)-2-amino-3-hydroxybutanoyl]-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-D-threonyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.705649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4415462
• LogD (pH = 7.4): -0.74809176
• Log P: -0.11878507
• 摩尔折射率: 95.6819 cm^3
• 极化性: 36.820625 Å^3
• 极化表面积: 86.87 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: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.83
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 4