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

• ChemBase编号: 471476
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)Cc1nc2c(s1)CCCC2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1nc2c(s1)CCCC2)N)CC
• InChI: InChI=1S/C17H28N4OS/c1-3-20(4-2)17(22)14-9-12(18)10-21(14)11-16-19-13-7-5-6-8-15(13)23-16/h12,14H,3-11,18H2,1-2H3/t12-,14+/m1/s1
• InChIKey: GNRDOPVGWIKJHC-OCCSQVGLSA-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-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N,N-diethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7001768
• LogD (pH = 7.4): -0.6369328
• Log P: 1.3003945
• 摩尔折射率: 93.5917 cm^3
• 极化性: 36.52976 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.31
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5