N-[(3R,4S)-4-cyclopropyl-1-[(2,3-difluoro-6-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methoxyacetamide

• ChemBase编号: 745468
• 分子式: C18H24F2N2O3
• 平均质量: 354.3915664
• 单一同位素质量: 354.17549908
• SMILES: c1(c(c(ccc1OC)F)F)CN1C[C@@H]([C@@H](NC(=O)COC)C1)C1CC1
• Canonical SMILES: COCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C18H24F2N2O3/c1-24-10-17(23)21-15-9-22(7-12(15)11-3-4-11)8-13-16(25-2)6-5-14(19)18(13)20/h5-6,11-12,15H,3-4,7-10H2,1-2H3,(H,21,23)/t12-,15+/m1/s1
• InChIKey: PRSDEOPPRLRMRV-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(2,3-difluoro-6-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methoxyacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(2,3-difluoro-6-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methoxyacetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2,3-difluoro-6-methoxybenzyl)-3-pyrrolidinyl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.764647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22292896
• LogD (pH = 7.4): 1.4784601
• Log P: 1.5855037
• 摩尔折射率: 89.6741 cm^3
• 极化性: 34.49347 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.97
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7