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

• ChemBase编号: 402812
• 分子式: C17H24F2N2O3
• 平均质量: 342.3808664
• 单一同位素质量: 342.17549908
• SMILES: c1(c(c(ccc1OC)F)F)CN1C[C@@H]([C@@H](NC(=O)CO)C1)C(C)C
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C17H24F2N2O3/c1-10(2)11-6-21(8-14(11)20-16(23)9-22)7-12-15(24-3)5-4-13(18)17(12)19/h4-5,10-11,14,22H,6-9H2,1-3H3,(H,20,23)/t11-,14+/m1/s1
• InChIKey: YXZFMIPICBWAGW-RISCZKNCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.731343
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.02943433
• LogD (pH = 7.4): 1.2811419
• Log P: 1.4061031
• 摩尔折射率: 86.7251 cm^3
• 极化性: 33.30875 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.18
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6