N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]thiophene-2-carboxamide

• ChemBase编号: 756500
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: [C@H]1([C@@H](C2CC2)CN(C1)CCOC)NC(=O)c1sccc1
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1cccs1
• InChI: InChI=1S/C15H22N2O2S/c1-19-7-6-17-9-12(11-4-5-11)13(10-17)16-15(18)14-3-2-8-20-14/h2-3,8,11-13H,4-7,9-10H2,1H3,(H,16,18)/t12-,13+/m1/s1
• InChIKey: CQILHCDWTVIIDU-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]thiophene-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]thiophene-2-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-methoxyethyl)-3-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.246241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9448328
• LogD (pH = 7.4): 0.82779413
• Log P: 1.6274998
• 摩尔折射率: 80.316 cm^3
• 极化性: 31.023514 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: 1.27
• LOG S: -2.43
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6