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

• ChemBase ID: 473302
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)carbamoyl]cyclopentane-1-carboxylic acid
• IUPAC Traditional name: (1R,3S)-3-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)carbamoyl]cyclopentane-1-carboxylic acid
• Synonyms: (1R*,3S*)-3-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]carbonyl}cyclopentanecarboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 0.97
• LOG S: -2.36
• Polar Surface Area: 83.39 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 4.2689714
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.923197
• LogD (pH = 7.4): -0.8085244
• Log P: 2.1768441
• Molar Refractivity: 82.1954 cm^3
• Polarizability: 32.390324 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 4