2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 696275
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: N1(CC(=O)NCC2CN(Cc3nc[nH]c3)CC2)[C@@H](CCC[C@@H]1C)C
• Canonical SMILES: O=C(CN1[C@H](C)CCC[C@@H]1C)NCC1CCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C18H31N5O/c1-14-4-3-5-15(2)23(14)12-18(24)20-8-16-6-7-22(10-16)11-17-9-19-13-21-17/h9,13-16H,3-8,10-12H2,1-2H3,(H,19,21)(H,20,24)/t14-,15+,16?
• InChIKey: DVANWKBNXRSWMB-XYPWUTKMSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-[(2R*,6S*)-2,6-dimethylpiperidin-1-yl]-N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.907966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.132636
• LogD (pH = 7.4): -0.81444424
• Log P: 0.54027236
• 摩尔折射率: 96.3857 cm^3
• 极化性: 37.566914 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.64
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6