N-[(3R,4S)-1-[(3-chloro-4-methoxyphenyl)methyl]-4-cyclopropylpyrrolidin-3-yl]-2-methoxyacetamide

• ChemBase编号: 740623
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1(C[C@@H]([C@@H](NC(=O)COC)C1)C1CC1)Cc1cc(c(cc1)OC)Cl
• Canonical SMILES: COCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C18H25ClN2O3/c1-23-11-18(22)20-16-10-21(9-14(16)13-4-5-13)8-12-3-6-17(24-2)15(19)7-12/h3,6-7,13-14,16H,4-5,8-11H2,1-2H3,(H,20,22)/t14-,16+/m1/s1
• InChIKey: MULKSGIFNKFKJU-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.310664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1823646
• LogD (pH = 7.4): 1.4919184
• Log P: 1.9041445
• 摩尔折射率: 94.0461 cm^3
• 极化性: 36.97427 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: 1.8
• LOG S: -3.31
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7