(1S,3R)-3-amino-N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)cyclopentane-1-carboxamide

• ChemBase ID: 755931
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C(=O)(N(Cc1ncccc1)CCc1ccc(cc1)OC)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)[C@H]1CC[C@H](C1)N)Cc1ccccn1
• InChI: InChI=1S/C21H27N3O2/c1-26-20-9-5-16(6-10-20)11-13-24(15-19-4-2-3-12-23-19)21(25)17-7-8-18(22)14-17/h2-6,9-10,12,17-18H,7-8,11,13-15,22H2,1H3/t17-,18+/m0/s1
• InChIKey: XSGHUDFDCLCSQY-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-[2-(4-methoxyphenyl)ethyl]-N-(2-pyridinylmethyl)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0060645
• LogD (pH = 7.4): -0.5843284
• Log P: 2.0361326
• Molar Refractivity: 101.9518 cm^3
• Polarizability: 40.121414 Å^3
• Polar Surface Area: 68.45 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: 1.48
• LOG S: -1.74
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 7