1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-[(cyclopropylmethyl)sulfanyl]ethan-1-one

• ChemBase ID: 627345
• Molecular Formular: C17H24N2O2S
• Molecular Mass: 320.44966
• Monoisotopic Mass: 320.15584902
• SMILES: N1(C[C@@H]([C@H](C1)N)c1cc(OC)ccc1)C(=O)CSCC1CC1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)CSCC1CC1
• InChI: InChI=1S/C17H24N2O2S/c1-21-14-4-2-3-13(7-14)15-8-19(9-16(15)18)17(20)11-22-10-12-5-6-12/h2-4,7,12,15-16H,5-6,8-11,18H2,1H3/t15-,16+/m1/s1
• InChIKey: CAMJLTGTWJGSNI-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-[(cyclopropylmethyl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-[(cyclopropylmethyl)sulfanyl]ethanone
• Synonyms: (3R*,4S*)-1-{[(cyclopropylmethyl)thio]acetyl}-4-(3-methoxyphenyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.581959
• LogD (pH = 7.4): -0.2462892
• Log P: 1.3141121
• Molar Refractivity: 90.2217 cm^3
• Polarizability: 35.600006 Å^3
• Polar Surface Area: 55.56 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -3.42
• Polar Surface Area: 55.56 Å^2