(3S,5S)-5-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-1-methylpyrrolidin-3-amine

• ChemBase ID: 668059
• Molecular Formular: C19H34N6O
• Molecular Mass: 362.51286
• Monoisotopic Mass: 362.27940974
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)[C@@H]1C[C@@H](CN1C)N)C
• InChI: InChI=1S/C19H34N6O/c1-22(2)8-4-9-24-12-7-21-18(24)15-5-10-25(11-6-15)19(26)17-13-16(20)14-23(17)3/h7,12,15-17H,4-6,8-11,13-14,20H2,1-3H3/t16-,17-/m0/s1
• InChIKey: QZXRSZAVXDXUNZ-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-5-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-1-methylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,5S)-5-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carbonyl)-1-methylpyrrolidin-3-amine
• Synonyms: (3S,5S)-5-[(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]-1-methyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -8.136654
• LogD (pH = 7.4): -4.975238
• Log P: -0.75168616
• Molar Refractivity: 104.9229 cm^3
• Polarizability: 40.856014 Å^3
• Polar Surface Area: 70.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.57
• LOG S: -2.67
• Polar Surface Area: 70.63 Å^2
• Rotatable Bonds: 6