(2S)-2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrrolidine-1-carboxamide

• ChemBase编号: 723769
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1([C@H](C(=O)N2CCC(c3n(ccn3)CC3CCC3)CC2)CCC1)C(=O)N
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)N)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C19H29N5O2/c20-19(26)24-9-2-5-16(24)18(25)22-10-6-15(7-11-22)17-21-8-12-23(17)13-14-3-1-4-14/h8,12,14-16H,1-7,9-11,13H2,(H2,20,26)/t16-/m0/s1
• InChIKey: QCDVKJOCYSHZHV-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrrolidine-1-carboxamide
• 别名: (2S)-2-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.568564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13756835
• LogD (pH = 7.4): 0.5122662
• Log P: 0.54278374
• 摩尔折射率: 98.5539 cm^3
• 极化性: 37.921463 Å^3
• 极化表面积: 84.46 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: 3
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.8
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 4