(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-(2-phenylethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 530058
• 分子式: C29H37N5O3
• 平均质量: 503.63578
• 单一同位素质量: 503.28964007
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCN2C(=O)NCC2)CN(C1)CCc1ccccc1
• Canonical SMILES: O=C([C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCCN1CCNC1=O
• InChI: InChI=1S/C29H37N5O3/c35-27(30-12-15-34-16-13-31-29(34)37)24-17-25(20-33(19-24)14-11-21-5-2-1-3-6-21)28(36)32-26-10-9-22-7-4-8-23(22)18-26/h1-3,5-6,9-10,18,24-25H,4,7-8,11-17,19-20H2,(H,30,35)(H,31,37)(H,32,36)/t24-,25+/m0/s1
• InChIKey: AQUCYEKSAIUIBK-LOSJGSFVSA-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-(2-oxoimidazolidin-1-yl)ethyl]-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-[2-(2-oxo-1-imidazolidinyl)ethyl]-1-(2-phenylethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.674863
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.74896777
• LogD (pH = 7.4): 0.5431824
• Log P: 2.6338391
• 摩尔折射率: 145.4416 cm^3
• 极化性: 55.088833 Å^3
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.34
• LOG S: -6.19
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 9