(1S,3R)-3-{2-[(cyclopropylmethyl)sulfanyl]acetamido}-N-(3-methoxyphenyl)cyclopentane-1-carboxamide

• ChemBase ID: 502924
• Molecular Formular: C19H26N2O3S
• Molecular Mass: 362.48634
• Monoisotopic Mass: 362.1664137
• SMILES: C(=O)(Nc1cc(OC)ccc1)[C@@H]1C[C@H](NC(=O)CSCC2CC2)CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)[C@H]1CC[C@H](C1)NC(=O)CSCC1CC1
• InChI: InChI=1S/C19H26N2O3S/c1-24-17-4-2-3-15(10-17)21-19(23)14-7-8-16(9-14)20-18(22)12-25-11-13-5-6-13/h2-4,10,13-14,16H,5-9,11-12H2,1H3,(H,20,22)(H,21,23)/t14-,16+/m0/s1
• InChIKey: HEHOGMCTBYDGAW-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-{2-[(cyclopropylmethyl)sulfanyl]acetamido}-N-(3-methoxyphenyl)cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-{2-[(cyclopropylmethyl)sulfanyl]acetamido}-N-(3-methoxyphenyl)cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-({[(cyclopropylmethyl)thio]acetyl}amino)-N-(3-methoxyphenyl)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.617767
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3378386
• LogD (pH = 7.4): 2.3378384
• Log P: 2.3378386
• Molar Refractivity: 101.2276 cm^3
• Polarizability: 38.963604 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.21
• LOG S: -3.73
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8