(1S,3R)-N1-(2,1,3-benzothiadiazol-5-ylmethyl)-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 695624
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: C1([C@@](C(=O)NCc2cc3c(nsn3)cc2)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: O=C([C@@H]1CC[C@](C1(C)C)(C)C(=O)NCc1ccc2c(c1)nsn2)N(C)C
• InChI: InChI=1S/C19H26N4O2S/c1-18(2)13(16(24)23(4)5)8-9-19(18,3)17(25)20-11-12-6-7-14-15(10-12)22-26-21-14/h6-7,10,13H,8-9,11H2,1-5H3,(H,20,25)/t13-,19+/m0/s1
• InChIKey: FDPQTYDOFWIQTM-ORAYPTAESA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N1-(2,1,3-benzothiadiazol-5-ylmethyl)-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1S,3R)-N1-(2,1,3-benzothiadiazol-5-ylmethyl)-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~1~-(2,1,3-benzothiadiazol-5-ylmethyl)-N~3~,N~3~,1,2,2-pentamethyl-1,3-cyclopentanedicarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.47
• 极化表面积: 75.19 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.035954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7366564
• LogD (pH = 7.4): 2.7366579
• Log P: 2.736658
• 摩尔折射率: 102.439 cm^3
• 极化性: 40.419994 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4