(3S,5S)-5-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylpyrrolidin-3-amine

• ChemBase ID: 627466
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H26N4O3/c1-20-11-14(19)9-15(20)18(23)22-6-4-21(5-7-22)10-13-2-3-16-17(8-13)25-12-24-16/h2-3,8,14-15H,4-7,9-12,19H2,1H3/t14-,15-/m0/s1
• InChIKey: GTCUPKPZFRWLOJ-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-5-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,5S)-5-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylpyrrolidin-3-amine
• Synonyms: (3S,5S)-5-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-1-methylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.1036544
• LogD (pH = 7.4): -2.111154
• Log P: -0.1334372
• Molar Refractivity: 94.3796 cm^3
• Polarizability: 37.38272 Å^3
• Polar Surface Area: 71.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.21
• LOG S: -3.21
• Polar Surface Area: 71.27 Å^2
• Rotatable Bonds: 3