methyl (2S,4R)-1-(1,3-benzothiazole-6-carbonyl)-4-(dimethylamino)pyrrolidine-2-carboxylate

• ChemBase编号: 716891
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: N1(C(=O)c2cc3scnc3cc2)[C@@H](C[C@H](C1)N(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc2c(c1)scn2)N(C)C
• InChI: InChI=1S/C16H19N3O3S/c1-18(2)11-7-13(16(21)22-3)19(8-11)15(20)10-4-5-12-14(6-10)23-9-17-12/h4-6,9,11,13H,7-8H2,1-3H3/t11-,13+/m1/s1
• InChIKey: NBDQTSQUZDRJNT-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-(1,3-benzothiazole-6-carbonyl)-4-(dimethylamino)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-(1,3-benzothiazole-6-carbonyl)-4-(dimethylamino)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-(1,3-benzothiazol-6-ylcarbonyl)-4-(dimethylamino)pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3739059
• LogD (pH = 7.4): 0.39942354
• Log P: 1.2141442
• 摩尔折射率: 87.1852 cm^3
• 极化性: 34.770287 Å^3
• 极化表面积: 62.74 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: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.97
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4