1-[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase ID: 423345
• Molecular Formular: C19H29N5O
• Molecular Mass: 343.46646
• Monoisotopic Mass: 343.23721057
• SMILES: [C@@]12(C(=O)N3CCN(c4c(cncc4)C)CCC3)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H29N5O/c1-15-10-20-5-4-17(15)23-6-3-7-24(9-8-23)18(25)19-13-21-11-16(19)12-22(2)14-19/h4-5,10,16,21H,3,6-9,11-14H2,1-2H3/t16-,19-/m1/s1
• InChIKey: FWYWJAHRQFBZPA-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[(3aR,6aR)-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• Synonyms: (3aR*,6aR*)-2-methyl-3a-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]carbonyl}octahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -6.745689
• LogD (pH = 7.4): -4.665591
• Log P: -0.20165335
• Molar Refractivity: 100.2769 cm^3
• Polarizability: 38.3453 Å^3
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -3.24
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 2