N-[(3R,4S)-4-cyclopropyl-1-[(3,5-dichloropyridin-4-yl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase编号: 517816
• 分子式: C15H19Cl2N3O2
• 平均质量: 344.23626
• 单一同位素质量: 343.08543222
• SMILES: c1(CN2C[C@@H]([C@@H](NC(=O)CO)C2)C2CC2)c(Cl)cncc1Cl
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C15H19Cl2N3O2/c16-12-3-18-4-13(17)11(12)6-20-5-10(9-1-2-9)14(7-20)19-15(22)8-21/h3-4,9-10,14,21H,1-2,5-8H2,(H,19,22)/t10-,14+/m1/s1
• InChIKey: NQHXIROLOOEYDZ-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(3,5-dichloropyridin-4-yl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(3,5-dichloropyridin-4-yl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(3,5-dichloro-4-pyridinyl)methyl]-3-pyrrolidinyl}-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 12.476679
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.42503667
• LogD (pH = 7.4): 0.72503036
• Log P: 0.8050615
• 摩尔折射率: 85.4796 cm^3
• 极化性: 33.60103 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.89
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5