N-[(3R,5S)-5-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecane-4-carbonyl]pyrrolidin-3-yl]furan-2-carboxamide

• ChemBase ID: 732937
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1(C(=O)[C@H]2NC[C@H](NC(=O)c3occc3)C2)[C@H]2C[C@H]3C[C@@H](C2)C[C@H](C1)C3
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)[C@H]1NC[C@@H](C1)NC(=O)c1ccco1
• InChI: InChI=1S/C20H27N3O3/c24-19(18-2-1-3-26-18)22-15-9-17(21-10-15)20(25)23-11-14-5-12-4-13(6-14)8-16(23)7-12/h1-3,12-17,21H,4-11H2,(H,22,24)/t12-,13+,14+,15-,16-,17+/m1/s1
• InChIKey: IOSNMRLAYLZXKX-YTLBIWTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl]pyrrolidin-3-yl]furan-2-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl]pyrrolidin-3-yl]furan-2-carboxamide
• Synonyms: N-{(3R,5S)-5-[(1R,3R,6S,8S)-4-azatricyclo[4.3.1.1~3,8~]undec-4-ylcarbonyl]pyrrolidin-3-yl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.12212
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2156665
• LogD (pH = 7.4): -0.7450841
• Log P: 0.82297915
• Molar Refractivity: 96.2097 cm^3
• Polarizability: 37.50535 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.48
• LOG S: -3.07
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 3