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

• ChemBase编号: 831732
• 分子式: C30H39N5O5
• 平均质量: 549.66116
• 单一同位素质量: 549.29511937
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCN2C(=O)NCC2)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)NCCN1CCNC1=O
• InChI: InChI=1S/C30H39N5O5/c1-39-26-9-6-20(14-27(26)40-2)17-34-18-23(28(36)31-10-12-35-13-11-32-30(35)38)15-24(19-34)29(37)33-25-8-7-21-4-3-5-22(21)16-25/h6-9,14,16,23-24H,3-5,10-13,15,17-19H2,1-2H3,(H,31,36)(H,32,38)(H,33,37)/t23-,24+/m0/s1
• InChIKey: BVAZABXRJMTFEC-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-(2-oxoimidazolidin-1-yl)ethyl]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-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(3,4-dimethoxybenzyl)-N'-[2-(2-oxo-1-imidazolidinyl)ethyl]-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.666331
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.90316665
• LogD (pH = 7.4): 0.83413035
• Log P: 2.0298355
• 摩尔折射率: 153.613 cm^3
• 极化性: 58.379143 Å^3
• 极化表面积: 112.24 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: 3.68
• LOG S: -4.69
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 8