(3R,5S)-5-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-3-amine

• ChemBase ID: 640539
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: C(=O)(N1CCN(C2Cc3c(C2)cccc3)CCC1)[C@H]1NC[C@@H](C1)N
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H28N4O/c20-16-12-18(21-13-16)19(24)23-7-3-6-22(8-9-23)17-10-14-4-1-2-5-15(14)11-17/h1-2,4-5,16-18,21H,3,6-13,20H2/t16-,18+/m1/s1
• InChIKey: HWTYKCTYOKCQCS-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3R,5S)-5-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-3-amine
• Synonyms: (3R,5S)-5-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]carbonyl}pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.792431
• LogD (pH = 7.4): -3.0454855
• Log P: 0.30855793
• Molar Refractivity: 95.9182 cm^3
• Polarizability: 37.719284 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.07
• LOG S: -2.51
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2