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

• ChemBase编号: 460243
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C1(=O)N(CCNC(=O)[C@@H]2C[C@H](COc3cc4c(cc3)CCC4)CNC2)CCN1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)COc1ccc2c(c1)CCC2)NCCN1CCNC1=O
• InChI: InChI=1S/C21H30N4O3/c26-20(23-6-8-25-9-7-24-21(25)27)18-10-15(12-22-13-18)14-28-19-5-4-16-2-1-3-17(16)11-19/h4-5,11,15,18,22H,1-3,6-10,12-14H2,(H,23,26)(H,24,27)/t15-,18+/m0/s1
• InChIKey: MWIDCBANOVNBMZ-MAUKXSAKSA-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-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.872298
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4249449
• LogD (pH = 7.4): -1.24043
• Log P: 0.72870564
• 摩尔折射率: 106.9775 cm^3
• 极化性: 41.380104 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 1.97
• LOG S: -4.25
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7