(3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 623252
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: [C@@H]1(C(=O)NCC2N(CCC2)CC)C[C@H](COc2cc3c(cc2)CCC3)CNC1
• Canonical SMILES: CCN1CCCC1CNC(=O)[C@H]1CNC[C@H](C1)COc1ccc2c(c1)CCC2
• InChI: InChI=1S/C23H35N3O2/c1-2-26-10-4-7-21(26)15-25-23(27)20-11-17(13-24-14-20)16-28-22-9-8-18-5-3-6-19(18)12-22/h8-9,12,17,20-21,24H,2-7,10-11,13-16H2,1H3,(H,25,27)/t17-,20+,21?/m0/s1
• InChIKey: OARLJECWCOPVTQ-DVUUQMMQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.729322
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.577415
• LogD (pH = 7.4): -0.68925375
• Log P: 2.6055782
• 摩尔折射率: 113.0617 cm^3
• 极化性: 44.234062 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.07
• LOG S: -3.34
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6