methyl (2S,4S)-1-methyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 576680
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: c1(nc2c(s1)CCCC2)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C15H21N3O3S/c1-18-8-9(7-11(18)15(20)21-2)16-13(19)14-17-10-5-3-4-6-12(10)22-14/h9,11H,3-8H2,1-2H3,(H,16,19)/t9-,11-/m0/s1
• InChIKey: LBZZNZNGIKDJJQ-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-methyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-methyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-amido)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-1-methyl-4-[(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbonyl)amino]pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.843192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.135575
• LogD (pH = 7.4): 1.3418088
• Log P: 1.3451895
• 摩尔折射率: 82.8999 cm^3
• 极化性: 31.97556 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 2.26
• LOG S: -3.49
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4