(1R,3S)-3-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)carbamoyl]cyclopentane-1-carboxylic acid

• ChemBase编号: 473302
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: c12c(nsn1)ccc(c2)CN(C(=O)[C@@H]1C[C@H](C(=O)O)CC1)C
• Canonical SMILES: OC(=O)[C@@H]1CC[C@@H](C1)C(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C15H17N3O3S/c1-18(14(19)10-3-4-11(7-10)15(20)21)8-9-2-5-12-13(6-9)17-22-16-12/h2,5-6,10-11H,3-4,7-8H2,1H3,(H,20,21)/t10-,11+/m0/s1
• InChIKey: MZIWXQBMVZNDLB-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)carbamoyl]cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)carbamoyl]cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]carbonyl}cyclopentanecarboxylic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.36
• 极化表面积: 83.39 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 4.2689714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.923197
• LogD (pH = 7.4): -0.8085244
• Log P: 2.1768441
• 摩尔折射率: 82.1954 cm^3
• 极化性: 32.390324 Å^3
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4