N-[(3R,4S)-4-cyclopropyl-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase编号: 553898
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CO)C1)C1CC1)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C18H24N2O5/c1-23-15-4-11(5-16-18(15)25-10-24-16)6-20-7-13(12-2-3-12)14(8-20)19-17(22)9-21/h4-5,12-14,21H,2-3,6-10H2,1H3,(H,19,22)/t13-,14+/m1/s1
• InChIKey: STNFYXAIKLEELO-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-pyrrolidinyl}-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.370158
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9475836
• LogD (pH = 7.4): -0.22916535
• Log P: 0.28020683
• 摩尔折射率: 90.257 cm^3
• 极化性: 35.670475 Å^3
• 极化表面积: 80.26 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: 6
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.77
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 6