(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(4-hydroxyphenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 395522
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: [C@H]1(C(=O)N2CCCC2)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1C[C@@H](C[C@@H](C1)C(=O)N1CCCC1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C27H33N3O3/c31-25-10-6-19(7-11-25)16-29-17-22(14-23(18-29)27(33)30-12-1-2-13-30)26(32)28-24-9-8-20-4-3-5-21(20)15-24/h6-11,15,22-23,31H,1-5,12-14,16-18H2,(H,28,32)/t22-,23+/m1/s1
• InChIKey: GCWUWEDTCQRXTC-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(4-hydroxyphenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(4-hydroxyphenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(4-hydroxybenzyl)-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.59949
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5655963
• LogD (pH = 7.4): 2.2034729
• Log P: 3.3326337
• 摩尔折射率: 131.2105 cm^3
• 极化性: 49.73602 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.56
• LOG S: -4.9
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5