(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(2-acetamidoethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 787813
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)NCCNC(=O)C)CNC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: CC(=O)NCCNC(=O)[C@@H]1CNC[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C20H28N4O3/c1-13(25)22-7-8-23-19(26)16-9-17(12-21-11-16)20(27)24-18-6-5-14-3-2-4-15(14)10-18/h5-6,10,16-17,21H,2-4,7-9,11-12H2,1H3,(H,22,25)(H,23,26)(H,24,27)/t16-,17+/m0/s1
• InChIKey: HNDMNWHXFSPSNL-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.238372
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.7395997
• LogD (pH = 7.4): -1.2633969
• Log P: 0.2953753
• 摩尔折射率: 104.2782 cm^3
• 极化性: 39.65321 Å^3
• 极化表面积: 99.33 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: 4
• Log P: 1.65
• LOG S: -2.75
• 极化表面积: 99.33 Å^2
• 可自由旋转的化学键: 6