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

• ChemBase ID: 557769
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: N1(C(=O)CN2CCN(CCC2)C)C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)CN1CCCN(CC1)C
• InChI: InChI=1S/C19H30N4O2/c1-21-7-4-8-22(10-9-21)14-19(24)23-12-17(18(20)13-23)15-5-3-6-16(11-15)25-2/h3,5-6,11,17-18H,4,7-10,12-14,20H2,1-2H3/t17-,18+/m1/s1
• InChIKey: NWSQQTLQMWTMMI-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -6.084942
• LogD (pH = 7.4): -3.008854
• Log P: -0.17768407
• Molar Refractivity: 100.0948 cm^3
• Polarizability: 39.273933 Å^3
• Polar Surface Area: 62.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.94
• LOG S: -2.53
• Polar Surface Area: 62.04 Å^2
• Rotatable Bonds: 4