(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-7-[(thiophen-3-ylmethyl)amino]-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 664542
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cscc1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccsc1
• InChI: InChI=1S/C19H21N3O3S/c23-15-3-1-12(2-4-15)7-16-19(25)22-10-14(8-17(22)18(24)21-16)20-9-13-5-6-26-11-13/h1-6,11,14,16-17,20,23H,7-10H2,(H,21,24)/t14-,16+,17-/m0/s1
• InChIKey: NZYBNLSIRKDGFZ-UAGQMJEPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-7-[(thiophen-3-ylmethyl)amino]-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-7-[(thiophen-3-ylmethyl)amino]-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3R,7S,8aS)-3-(4-hydroxybenzyl)-7-[(3-thienylmethyl)amino]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 9.5384245
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6087655
• LogD (pH = 7.4): 0.041643556
• Log P: 0.9800131
• 摩尔折射率: 98.3522 cm^3
• 极化性: 38.26269 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 1.4
• LOG S: -0.89
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5