methyl (1R,3S,3aR,6aS)-1-ethyl-5-methyl-4,6-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 447358
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@@H](c1nc3c(s1)CCCC3)N[C@]2(C(=O)OC)CC
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H23N3O4S/c1-4-18(17(24)25-3)12-11(15(22)21(2)16(12)23)13(20-18)14-19-9-7-5-6-8-10(9)26-14/h11-13,20H,4-8H2,1-3H3/t11-,12-,13+,18-/m1/s1
• InChIKey: LGBGCGYTOOUNCS-ZIVKBKJYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-1-ethyl-5-methyl-4,6-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-1-ethyl-5-methyl-4,6-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-1-ethyl-5-methyl-4,6-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.623198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4453369
• LogD (pH = 7.4): 1.5160502
• Log P: 1.5170306
• 摩尔折射率: 93.7734 cm^3
• 极化性: 37.062496 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.19
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4