N-{[(3S,4S)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}pyrrolidine-1-carboxamide

• ChemBase编号: 707830
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(n(ccn1)CC)CN1C[C@H]([C@H](CNC(=O)N2CCCC2)CC1)O
• Canonical SMILES: CCn1ccnc1CN1CC[C@H]([C@@H](C1)O)CNC(=O)N1CCCC1
• InChI: InChI=1S/C17H29N5O2/c1-2-21-10-6-18-16(21)13-20-9-5-14(15(23)12-20)11-19-17(24)22-7-3-4-8-22/h6,10,14-15,23H,2-5,7-9,11-13H2,1H3,(H,19,24)/t14-,15+/m0/s1
• InChIKey: TXDSBWJLPJKCIC-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}pyrrolidine-1-carboxamide
• IUPAC传统名: N-{[(3S,4S)-1-[(1-ethylimidazol-2-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}pyrrolidine-1-carboxamide
• 别名: N-({(3S*,4S*)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-hydroxypiperidin-4-yl}methyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.449166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9224056
• LogD (pH = 7.4): -0.70118636
• Log P: -0.57329464
• 摩尔折射率: 93.4452 cm^3
• 极化性: 35.893513 Å^3
• 极化表面积: 73.63 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: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.03
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 5