methyl (1R,3S,3aR,6aS)-3-{4-[(dimethylamino)methyl]thiophen-2-yl}-1-ethyl-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 504763
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC)c1scc(c1)CN(C)C
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1scc(c1)CN(C)C
• InChI: InChI=1S/C18H25N3O4S/c1-6-18(17(24)25-5)13-12(15(22)21(4)16(13)23)14(19-18)11-7-10(9-26-11)8-20(2)3/h7,9,12-14,19H,6,8H2,1-5H3/t12-,13-,14-,18-/m1/s1
• InChIKey: YGUWUOYVDKFRCD-UHQDVWGKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-3-{4-[(dimethylamino)methyl]thiophen-2-yl}-1-ethyl-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-3-{4-[(dimethylamino)methyl]thiophen-2-yl}-1-ethyl-5-methyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-3-{4-[(dimethylamino)methyl]-2-thienyl}-1-ethyl-5-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.684158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0337834
• LogD (pH = 7.4): 0.08377088
• Log P: 1.0285506
• 摩尔折射率: 97.599 cm^3
• 极化性: 38.463566 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.83
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6