N-[(3S,4R)-1-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 748361
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)C(C)C)Cc1c(OCCn2cncc2)cccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1ccccc1OCCn1ccnc1
• InChI: InChI=1S/C21H30N4O2/c1-16(2)19-13-25(14-20(19)23-17(3)26)12-18-6-4-5-7-21(18)27-11-10-24-9-8-22-15-24/h4-9,15-16,19-20H,10-14H2,1-3H3,(H,23,26)/t19-,20+/m0/s1
• InChIKey: SSECZVIEGIFQNK-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-({2-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-((3S*,4R*)-1-{2-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-4-isopropylpyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.693829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4866618
• LogD (pH = 7.4): 0.7416238
• Log P: 1.8448743
• 摩尔折射率: 106.5306 cm^3
• 极化性: 41.433308 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: 1.5
• LOG S: -3.18
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8