(3R,4S)-1-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 594590
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: N1(C(=O)c2cc3c(nc2)CCC3)C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N)C(=O)c1cnc2c(c1)CCC2)C
• InChI: InChI=1S/C16H23N3O/c1-10(2)13-8-19(9-14(13)17)16(20)12-6-11-4-3-5-15(11)18-7-12/h6-7,10,13-14H,3-5,8-9,17H2,1-2H3/t13-,14+/m1/s1
• InChIKey: FOQFNKFXMMXGLQ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-isopropylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylcarbonyl)-4-isopropyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7240328
• LogD (pH = 7.4): -0.6782956
• Log P: 1.2972966
• Molar Refractivity: 79.3127 cm^3
• Polarizability: 30.591022 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.98
• LOG S: -2.03
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2