N-methyl-N-[(1S,4r)-4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]acetamide

• ChemBase编号: 4593
• 分子式: C17H30FN3O2
• 平均质量: 327.4374032
• 单一同位素质量: 327.23220544
• SMILES: C1C[C@H](CC[C@@H]1N(C(=O)C)C)[C@@H]([C@@H](C(=O)N1C[C@H](CC1)F)N)C
• Canonical SMILES: F[C@H]1CCN(C1)C(=O)[C@H]([C@H]([C@@H]1CC[C@H](CC1)N(C(=O)C)C)C)N
• InChI: InChI=1S/C17H30FN3O2/c1-11(16(19)17(23)21-9-8-14(18)10-21)13-4-6-15(7-5-13)20(3)12(2)22/h11,13-16H,4-10,19H2,1-3H3/t11-,13-,14-,15-,16-/m0/s1
• InChIKey: BZFQBRSDORUYAB-YDMUCJKGSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1S,4r)-4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]acetamide
• IUPAC传统名: N-methyl-N-[(1S,4r)-4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]acetamide
• 别名: N-(TRANS-4-{(1S,2S)-2-AMINO-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-1-METHYL-3-OXOPROPYL}CYCLOHEXYL)-N-METHYLACETAMIDE

登记号

• PubChem SID: 99443410; 160968025
• PubChem CID: 16122596

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4619539
• LogD (pH = 7.4): -0.8708218
• Log P: 0.24887525
• 摩尔折射率: 87.0932 cm^3
• 极化性: 34.248966 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.15
• LOG S: -2.66
• 溶解度: 7.22e-01 g/l

详细说明

DrugBank - DB06939

Drug information: experimental