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

• ChemBase编号: 746584
• 分子式: C30H39N3O5
• 平均质量: 521.64776
• 单一同位素质量: 521.28897136
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCC2OCCC2)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](C[C@@H](C1)C(=O)NCC1CCCO1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C30H39N3O5/c1-36-27-11-8-20(13-28(27)37-2)17-33-18-23(29(34)31-16-26-7-4-12-38-26)14-24(19-33)30(35)32-25-10-9-21-5-3-6-22(21)15-25/h8-11,13,15,23-24,26H,3-7,12,14,16-19H2,1-2H3,(H,31,34)(H,32,35)/t23-,24+,26?/m0/s1
• InChIKey: ZJMGBKBGKNDMMQ-GPTJOGTASA-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-(oxolan-2-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-(oxolan-2-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(3,4-dimethoxybenzyl)-N'-(tetrahydro-2-furanylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.225976
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.55127794
• LogD (pH = 7.4): 2.2885752
• Log P: 3.48428
• 摩尔折射率: 147.973 cm^3
• 极化性: 56.70848 Å^3
• 极化表面积: 89.13 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: 6
• 质子供体: 2
• Log P: 4.85
• LOG S: -4.37
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 7