(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 525402
• 分子式: C27H42N4O2
• 平均质量: 454.64798
• 单一同位素质量: 454.3307766
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCC2N(CCC2)CC)CN(C1)CC(C)C
• Canonical SMILES: CCN1CCCC1CNC(=O)[C@@H]1CN(CC(C)C)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C27H42N4O2/c1-4-31-12-6-9-25(31)15-28-26(32)22-13-23(18-30(17-22)16-19(2)3)27(33)29-24-11-10-20-7-5-8-21(20)14-24/h10-11,14,19,22-23,25H,4-9,12-13,15-18H2,1-3H3,(H,28,32)(H,29,33)/t22-,23+,25?/m0/s1
• InChIKey: NPAWDSJRVWMPSJ-YGHPRADISA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-[(1-ethyl-2-pyrrolidinyl)methyl]-1-isobutyl-3,5-piperidinedicarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.270149
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7400694
• LogD (pH = 7.4): -0.06751608
• Log P: 3.7418807
• 摩尔折射率: 135.9024 cm^3
• 极化性: 52.120586 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.8
• LOG S: -4.11
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6