(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-(2-acetamidoethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 502550
• 分子式: C29H38N4O5
• 平均质量: 522.63582
• 单一同位素质量: 522.28422034
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCNC(=O)C)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C(=O)NCCNC(=O)C
• InChI: InChI=1S/C29H38N4O5/c1-19(34)30-11-12-31-28(35)23-14-24(29(36)32-25-9-8-21-5-4-6-22(21)15-25)18-33(17-23)16-20-7-10-26(37-2)27(13-20)38-3/h7-10,13,15,23-24H,4-6,11-12,14,16-18H2,1-3H3,(H,30,34)(H,31,35)(H,32,36)/t23-,24+/m0/s1
• InChIKey: WYGXBJFCQOIMKJ-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-(2-acetamidoethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-(2-acetamidoethyl)piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N-[2-(acetylamino)ethyl]-N'-(2,3-dihydro-1H-inden-5-yl)-1-(3,4-dimethoxybenzyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.208178
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.8454485
• LogD (pH = 7.4): 0.89184874
• Log P: 2.0875537
• 摩尔折射率: 147.1119 cm^3
• 极化性: 56.11957 Å^3
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.64
• LOG S: -3.38
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 8