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

• ChemBase编号: 757386
• 分子式: C33H36N4O2
• 平均质量: 520.66454
• 单一同位素质量: 520.28382641
• SMILES: c1(c[nH]c2c1cccc2)CN1C[C@H](C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCc2ccccc2)C1
• Canonical SMILES: O=C([C@@H]1CN(C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)Cc1c[nH]c2c1cccc2)NCCc1ccccc1
• InChI: InChI=1S/C33H36N4O2/c38-32(34-16-15-23-7-2-1-3-8-23)26-17-27(33(39)36-29-14-13-24-9-6-10-25(24)18-29)21-37(20-26)22-28-19-35-31-12-5-4-11-30(28)31/h1-5,7-8,11-14,18-19,26-27,35H,6,9-10,15-17,20-22H2,(H,34,38)(H,36,39)/t26-,27+/m0/s1
• InChIKey: CDUPZRNDUXJOET-RRPNLBNLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-(1H-indol-3-ylmethyl)-N5-(2-phenylethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-(1H-indol-3-ylmethyl)-N5-(2-phenylethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(1H-indol-3-ylmethyl)-N'-(2-phenylethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.259256
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0992079
• LogD (pH = 7.4): 3.3569276
• Log P: 5.49293
• 摩尔折射率: 157.246 cm^3
• 极化性: 61.026165 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 6.43
• LOG S: -6.43
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 8