4-{2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl}-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 367408
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)CC(=O)N1C[C@H]2[C@@H](C1)CNC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CNC2)CN1CC(=O)N(c2c(C1=O)cccc2)C
• InChI: InChI=1S/C18H22N4O3/c1-20-15-5-3-2-4-14(15)18(25)22(10-16(20)23)11-17(24)21-8-12-6-19-7-13(12)9-21/h2-5,12-13,19H,6-11H2,1H3/t12-,13+
• InChIKey: QYLNRMDSONCLHS-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl}-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 4-{2-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl}-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• 别名: 4-{2-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-oxoethyl}-1-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

理论计算性质

JChem

• Acid pKa: 18.438936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.8578835
• LogD (pH = 7.4): -4.74622
• Log P: -1.6174885
• 摩尔折射率: 92.3646 cm^3
• 极化性: 35.201244 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.19
• LOG S: -1.99
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2