(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-7-({[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amino)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 472481
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(Cn2nccc2)c(cc1)OC)Cc1ccc(cc1)O
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C26H29N5O4/c1-35-24-8-5-18(11-19(24)15-30-10-2-9-28-30)14-27-20-13-23-25(33)29-22(26(34)31(23)16-20)12-17-3-6-21(32)7-4-17/h2-11,20,22-23,27,32H,12-16H2,1H3,(H,29,33)/t20-,22+,23-/m0/s1
• InChIKey: JRLSWJKGXCRRPC-WWNPGLIZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-7-({[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amino)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-7-({[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}amino)-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3R,7S,8aS)-3-(4-hydroxybenzyl)-7-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]amino}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 9.563636
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.507188
• LogD (pH = 7.4): 0.060741067
• Log P: 1.1278552
• 摩尔折射率: 141.2256 cm^3
• 极化性: 50.277767 Å^3
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.56
• LOG S: -2.11
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 7