(1R,3S)-3-{[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase ID: 468657
• Molecular Formular: C17H26N2O3S
• Molecular Mass: 338.46494
• Monoisotopic Mass: 338.1664137
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCN(C)C)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: CN(CCN(C(=O)[C@H]1CC[C@H](C1)C(=O)O)Cc1ccc(s1)C)C
• InChI: InChI=1S/C17H26N2O3S/c1-12-4-7-15(23-12)11-19(9-8-18(2)3)16(20)13-5-6-14(10-13)17(21)22/h4,7,13-14H,5-6,8-11H2,1-3H3,(H,21,22)/t13-,14+/m0/s1
• InChIKey: JFSOSCCMSFSAEV-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.361394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12797359
• LogD (pH = 7.4): -0.13277721
• Log P: -0.111717515
• Molar Refractivity: 91.6783 cm^3
• Polarizability: 35.385918 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -3.12
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 7