(3R,4S)-4-cyclopropyl-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)pyrrolidin-3-amine

• ChemBase ID: 440295
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: N1(C(=O)c2c3NCCCc3ccc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C17H23N3O/c18-15-10-20(9-14(15)11-6-7-11)17(21)13-5-1-3-12-4-2-8-19-16(12)13/h1,3,5,11,14-15,19H,2,4,6-10,18H2/t14-,15+/m1/s1
• InChIKey: ASAAEFHNFAPMKI-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-(1,2,3,4-tetrahydro-8-quinolinylcarbonyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.351152
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2035099
• LogD (pH = 7.4): -0.1976171
• Log P: 1.776877
• Molar Refractivity: 85.3144 cm^3
• Polarizability: 31.977068 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.71
• LOG S: -2.74
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2