(2S,4R)-4-amino-N,N-diethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 783721
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: N1(C(=O)c2nc3c(s2)CCCC3)[C@H](C(=O)N(CC)CC)C[C@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1nc2c(s1)CCCC2)N)CC
• InChI: InChI=1S/C17H26N4O2S/c1-3-20(4-2)16(22)13-9-11(18)10-21(13)17(23)15-19-12-7-5-6-8-14(12)24-15/h11,13H,3-10,18H2,1-2H3/t11-,13+/m1/s1
• InChIKey: IYGZIQIHGWCNIE-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N,N-diethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbonyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 18.390741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9782641
• LogD (pH = 7.4): -0.77616495
• Log P: 0.96136856
• 摩尔折射率: 94.071 cm^3
• 极化性: 36.060257 Å^3
• 极化表面积: 79.53 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.35
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4