4-{4-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl}-N,N,6-trimethylpyrimidin-2-amine

• ChemBase ID: 672504
• Molecular Formular: C18H30N6
• Molecular Mass: 330.471
• Monoisotopic Mass: 330.25319499
• SMILES: n1c(nc(cc1N1CCC(N2C[C@@H]3[C@H](C2)CNC3)CC1)C)N(C)C
• Canonical SMILES: Cc1cc(nc(n1)N(C)C)N1CCC(CC1)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C18H30N6/c1-13-8-17(21-18(20-13)22(2)3)23-6-4-16(5-7-23)24-11-14-9-19-10-15(14)12-24/h8,14-16,19H,4-7,9-12H2,1-3H3/t14-,15+
• InChIKey: CTLMQBPYGPQXSF-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl}-N,N,6-trimethylpyrimidin-2-amine
• IUPAC Traditional name: 4-{4-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl}-N,N,6-trimethylpyrimidin-2-amine
• Synonyms: 4-{4-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]piperidin-1-yl}-N,N,6-trimethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -7.3528976
• LogD (pH = 7.4): -4.5292354
• Log P: 0.887018
• Molar Refractivity: 100.1964 cm^3
• Polarizability: 37.383442 Å^3
• Polar Surface Area: 47.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -2.34
• Polar Surface Area: 47.53 Å^2
• Rotatable Bonds: 3