1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropane-1-carboxamide

• ChemBase ID: 498964
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: C1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C21H29N3O2/c22-19(25)21(10-11-21)20(26)24-14-17-8-9-18(24)15-23(13-17)12-4-7-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2,(H2,22,25)/t17-,18+/m0/s1
• InChIKey: XXOKCWYUQBNFRK-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropane-1-carboxamide
• Synonyms: 1-{[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.092382
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2553818
• LogD (pH = 7.4): 0.26372498
• Log P: 2.012533
• Molar Refractivity: 101.539 cm^3
• Polarizability: 39.632072 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.46
• LOG S: -3.04
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6