N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 713031
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCO)c([nH]cc1)C
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1cc[nH]c1C
• InChI: InChI=1S/C15H23N3O2/c1-10-12(4-5-16-10)15(20)17-14-9-18(6-7-19)8-13(14)11-2-3-11/h4-5,11,13-14,16,19H,2-3,6-9H2,1H3,(H,17,20)/t13-,14+/m1/s1
• InChIKey: OMUCUXFBHCAQIL-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-hydroxyethyl)-3-pyrrolidinyl]-2-methyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.02753
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.550582
• LogD (pH = 7.4): -0.8051677
• Log P: 0.3509374
• 摩尔折射率: 78.5834 cm^3
• 极化性: 29.907602 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.41
• LOG S: -1.57
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 5