(3R,7S,8aS)-7-{[(3-chloro-1-benzothiophen-2-yl)methyl]amino}-3-(hydroxymethyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 646915
• 分子式: C17H18ClN3O3S
• 平均质量: 379.86112
• 单一同位素质量: 379.07574013
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(c2c(s1)cccc2)Cl)CO
• Canonical SMILES: OC[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C17H18ClN3O3S/c18-15-10-3-1-2-4-13(10)25-14(15)6-19-9-5-12-16(23)20-11(8-22)17(24)21(12)7-9/h1-4,9,11-12,19,22H,5-8H2,(H,20,23)/t9-,11+,12-/m0/s1
• InChIKey: VQPVEGRBCQFCCX-WCQGTBRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,7S,8aS)-7-{[(3-chloro-1-benzothiophen-2-yl)methyl]amino}-3-(hydroxymethyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,7S,8aS)-7-{[(3-chloro-1-benzothiophen-2-yl)methyl]amino}-3-(hydroxymethyl)-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3R,7S,8aS)-7-{[(3-chloro-1-benzothien-2-yl)methyl]amino}-3-(hydroxymethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.022645
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.769748
• LogD (pH = 7.4): -0.0381547
• Log P: 0.6677006
• 摩尔折射率: 94.1192 cm^3
• 极化性: 38.110043 Å^3

Provided by Chembridge

• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3
• Log P: 1.84
• LOG S: -0.9