(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N1,5-bis(2-methylpropyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 650170
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCC(C)C)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@@H](C1)C(=O)NCC(C)C)C(=O)Nc1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C24H37N3O2/c1-16(2)12-25-23(28)20-10-21(15-27(14-20)13-17(3)4)24(29)26-22-9-8-18-6-5-7-19(18)11-22/h8-9,11,16-17,20-21H,5-7,10,12-15H2,1-4H3,(H,25,28)(H,26,29)/t20-,21+/m0/s1
• InChIKey: XBHMERLASOXLJU-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N1,5-bis(2-methylpropyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N1,5-bis(2-methylpropyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N',1-diisobutyl-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.271279
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.69255906
• LogD (pH = 7.4): 1.6614641
• Log P: 4.145167
• 摩尔折射率: 119.6677 cm^3
• 极化性: 45.796497 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 5.48
• LOG S: -4.95
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5