N-[(3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide

• ChemBase编号: 407615
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: N1(C[C@@H]([C@@H](NC(=O)COC)C1)C(C)C)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C19H30N2O4/c1-13(2)17-10-21(11-18(17)20-19(22)12-23-3)9-14-6-15(24-4)8-16(7-14)25-5/h6-8,13,17-18H,9-12H2,1-5H3,(H,20,22)/t17-,18+/m1/s1
• InChIKey: SCBXAOXJJUGSCA-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide
• IUPAC传统名: N-[(3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-isopropylpyrrolidin-3-yl]-2-methoxyacetamide
• 别名: N-[(3R*,4S*)-1-(3,5-dimethoxybenzyl)-4-isopropyl-3-pyrrolidinyl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 14.131023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9539931
• LogD (pH = 7.4): 0.81802386
• Log P: 1.6061544
• 摩尔折射率: 97.5067 cm^3
• 极化性: 38.32003 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.09
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8