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

• ChemBase ID: 508110
• Molecular Formular: C19H29N5O
• Molecular Mass: 343.46646
• Monoisotopic Mass: 343.23721057
• SMILES: [C@@]12(C(=O)N3CCN(Cc4ncccc4)CCC3)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H29N5O/c1-22-12-16-11-20-14-19(16,15-22)18(25)24-8-4-7-23(9-10-24)13-17-5-2-3-6-21-17/h2-3,5-6,16,20H,4,7-15H2,1H3/t16-,19-/m1/s1
• InChIKey: KHEMKAWGHRBMLW-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -7.439855
• LogD (pH = 7.4): -4.3966093
• Log P: -0.80024993
• Molar Refractivity: 98.8276 cm^3
• Polarizability: 38.81138 Å^3
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.09
• LOG S: -1.79
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 3