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

• ChemBase编号: 542537
• 分子式: C30H36N6O3
• 平均质量: 528.64524
• 单一同位素质量: 528.28488904
• SMILES: c1(c[nH]c2c1cccc2)CN1C[C@H](C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCN2C(=O)NCC2)C1
• Canonical SMILES: O=C([C@@H]1CN(C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)Cc1c[nH]c2c1cccc2)NCCN1CCNC1=O
• InChI: InChI=1S/C30H36N6O3/c37-28(31-10-12-36-13-11-32-30(36)39)22-14-23(29(38)34-25-9-8-20-4-3-5-21(20)15-25)18-35(17-22)19-24-16-33-27-7-2-1-6-26(24)27/h1-2,6-9,15-16,22-23,33H,3-5,10-14,17-19H2,(H,31,37)(H,32,39)(H,34,38)/t22-,23+/m0/s1
• InChIKey: ZYLOLQFOYGSXNU-XZOQPEGZSA-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-(2-oxoimidazolidin-1-yl)ethyl]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-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(1H-indol-3-ylmethyl)-N'-[2-(2-oxo-1-imidazolidinyl)ethyl]-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.672591
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.94978154
• LogD (pH = 7.4): 0.30793962
• Log P: 2.44394
• 摩尔折射率: 151.7731 cm^3
• 极化性: 58.51948 Å^3
• 极化表面积: 109.57 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: 4
• 质子供体: 4
• Log P: 4.01
• LOG S: -5.45
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 8