N-[(3R,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]-2-methoxyacetamide

• ChemBase编号: 358736
• 分子式: C15H21ClN2O2S
• 平均质量: 328.85744
• 单一同位素质量: 328.1012266
• SMILES: N1(C[C@@H]([C@@H](NC(=O)COC)C1)C1CC1)Cc1sc(cc1)Cl
• Canonical SMILES: COCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C15H21ClN2O2S/c1-20-9-15(19)17-13-8-18(7-12(13)10-2-3-10)6-11-4-5-14(16)21-11/h4-5,10,12-13H,2-3,6-9H2,1H3,(H,17,19)/t12-,13+/m1/s1
• InChIKey: USNREISKTYPUQL-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]-2-methoxyacetamide
• IUPAC传统名: N-[(3R,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]-2-methoxyacetamide
• 别名: N-{(3R*,4S*)-1-[(5-chloro-2-thienyl)methyl]-4-cyclopropyl-3-pyrrolidinyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.2861595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.006460462
• LogD (pH = 7.4): 1.6883305
• Log P: 2.1406932
• 摩尔折射率: 83.6327 cm^3
• 极化性: 33.17856 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.02
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6