methyl (1R,3S,3aR,6aS)-1,5-dimethyl-4,6-dioxo-3-[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 697536
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@@H](c1nc3c(n1CC=C)cccc3)N[C@]2(C(=O)OC)C
• Canonical SMILES: C=CCn1c(nc2c1cccc2)[C@H]1N[C@@]([C@@H]2[C@H]1C(=O)N(C2=O)C)(C)C(=O)OC
• InChI: InChI=1S/C20H22N4O4/c1-5-10-24-12-9-7-6-8-11(12)21-16(24)15-13-14(18(26)23(3)17(13)25)20(2,22-15)19(27)28-4/h5-9,13-15,22H,1,10H2,2-4H3/t13-,14-,15+,20-/m1/s1
• InChIKey: NLNZSMNCJSKTJR-GXNBUGAJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-1,5-dimethyl-4,6-dioxo-3-[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-1,5-dimethyl-4,6-dioxo-3-[1-(prop-2-en-1-yl)-1,3-benzodiazol-2-yl]-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-3-(1-allyl-1H-benzimidazol-2-yl)-1,5-dimethyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.671849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99795103
• LogD (pH = 7.4): 1.1165494
• Log P: 1.1182898
• 摩尔折射率: 100.0144 cm^3
• 极化性: 40.46355 Å^3
• 极化表面积: 93.53 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: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.03
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5