N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(4-chlorophenoxy)pyridine-3-carboxamide

• ChemBase编号: 836661
• 分子式: C26H23ClN4O5
• 平均质量: 506.93762
• 单一同位素质量: 506.13569754
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(Oc3ccc(Cl)cc3)nccc1)C2)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cccnc1Oc1ccc(cc1)Cl
• InChI: InChI=1S/C26H23ClN4O5/c27-16-5-9-19(10-6-16)36-25-20(2-1-11-28-25)23(33)29-17-13-22-24(34)30-21(26(35)31(22)14-17)12-15-3-7-18(32)8-4-15/h1-11,17,21-22,32H,12-14H2,(H,29,33)(H,30,34)/t17-,21+,22-/m0/s1
• InChIKey: USNQFCQSTVPXAL-WTOYTKOKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(4-chlorophenoxy)pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-(4-chlorophenoxy)pyridine-3-carboxamide
• 别名: 2-(4-chlorophenoxy)-N-[(3R,7S,8aS)-3-(4-hydroxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 9.449214
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4518926
• LogD (pH = 7.4): 2.4481566
• Log P: 2.4519472
• 摩尔折射率: 131.1757 cm^3
• 极化性: 50.42435 Å^3
• 极化表面积: 120.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.12
• LOG S: -4.0
• 极化表面积: 120.86 Å^2
• 可自由旋转的化学键: 6