N-[(3R,4S)-4-cyclopropyl-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}pyrrolidin-3-yl]propanamide

• ChemBase编号: 611198
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(n(ccn1)CCOC)CN1C[C@@H]([C@@H](NC(=O)CC)C1)C1CC1
• Canonical SMILES: COCCn1ccnc1CN1C[C@@H]([C@H](C1)NC(=O)CC)C1CC1
• InChI: InChI=1S/C17H28N4O2/c1-3-17(22)19-15-11-20(10-14(15)13-4-5-13)12-16-18-6-7-21(16)8-9-23-2/h6-7,13-15H,3-5,8-12H2,1-2H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: XSEFNCOGXRIPBU-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}pyrrolidin-3-yl]propanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}pyrrolidin-3-yl]propanamide
• 别名: N-((3R*,4S*)-4-cyclopropyl-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-3-pyrrolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.485539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96391004
• LogD (pH = 7.4): 0.31487253
• Log P: 0.4638255
• 摩尔折射率: 89.1736 cm^3
• 极化性: 34.81902 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.98
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8