(3R,5S)-5-{4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl}pyrrolidin-3-amine

• ChemBase ID: 828173
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(OC)ccc1)[C@H]1NC[C@@H](C1)N
• Canonical SMILES: COc1cccc(c1)OCCN1CCN(CC1)C(=O)[C@H]1NC[C@@H](C1)N
• InChI: InChI=1S/C18H28N4O3/c1-24-15-3-2-4-16(12-15)25-10-9-21-5-7-22(8-6-21)18(23)17-11-14(19)13-20-17/h2-4,12,14,17,20H,5-11,13,19H2,1H3/t14-,17+/m1/s1
• InChIKey: RKGGOJGXHRHWRV-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-{4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• IUPAC Traditional name: (3R,5S)-5-{4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• Synonyms: (3R,5S)-5-({4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl}carbonyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.6782527
• LogD (pH = 7.4): -2.7227862
• Log P: -0.37781337
• Molar Refractivity: 95.7208 cm^3
• Polarizability: 38.113865 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.03
• LOG S: -3.08
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 6