2,2-dimethylpropyl N-[(3S,5S)-1-methyl-5-{[(3S)-2-oxoazepan-3-yl]carbamoyl}pyrrolidin-3-yl]carbamate

• ChemBase ID: 587209
• Molecular Formular: C18H32N4O4
• Molecular Mass: 368.47108
• Monoisotopic Mass: 368.24235552
• SMILES: N1([C@H](C(=O)N[C@@H]2C(=O)NCCCC2)C[C@@H](C1)NC(=O)OCC(C)(C)C)C
• Canonical SMILES: O=C(N[C@@H]1CN([C@@H](C1)C(=O)N[C@H]1CCCCNC1=O)C)OCC(C)(C)C
• InChI: InChI=1S/C18H32N4O4/c1-18(2,3)11-26-17(25)20-12-9-14(22(4)10-12)16(24)21-13-7-5-6-8-19-15(13)23/h12-14H,5-11H2,1-4H3,(H,19,23)(H,20,25)(H,21,24)/t12-,13-,14-/m0/s1
• InChIKey: KKFYVCNSNWNJDW-IHRRRGAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpropyl N-[(3S,5S)-1-methyl-5-{[(3S)-2-oxoazepan-3-yl]carbamoyl}pyrrolidin-3-yl]carbamate
• IUPAC Traditional name: 2,2-dimethylpropyl N-[(3S,5S)-1-methyl-5-{[(3S)-2-oxoazepan-3-yl]carbamoyl}pyrrolidin-3-yl]carbamate
• Synonyms: 2,2-dimethylpropyl [(3S,5S)-1-methyl-5-({[(3S)-2-oxoazepan-3-yl]amino}carbonyl)pyrrolidin-3-yl]carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.251732
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.26935032
• LogD (pH = 7.4): 0.441928
• Log P: 0.4655415
• Molar Refractivity: 96.9538 cm^3
• Polarizability: 38.325012 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.27
• LOG S: -3.43
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6