(3R,5S)-5-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 480867
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@H]2NC[C@@H](C2)O)CC1)CC1CC1
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C17H26N4O2/c22-14-9-15(19-10-14)17(23)20-6-3-13(4-7-20)16-18-5-8-21(16)11-12-1-2-12/h5,8,12-15,19,22H,1-4,6-7,9-11H2/t14-,15+/m1/s1
• InChIKey: PEZZDRAQLMXLPT-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: (3R,5S)-5-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrrolidin-3-ol
• 别名: (3R,5S)-5-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.1022997
• LogD (pH = 7.4): -2.0909846
• Log P: -0.32587928
• 摩尔折射率: 87.0282 cm^3
• 极化性: 34.02611 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.17
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4