(3R,4S)-4-cyclopropyl-1-(1H-indole-6-carbonyl)pyrrolidin-3-amine

• ChemBase ID: 556876
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C16H19N3O/c17-14-9-19(8-13(14)10-1-2-10)16(20)12-4-3-11-5-6-18-15(11)7-12/h3-7,10,13-14,18H,1-2,8-9,17H2/t13-,14+/m1/s1
• InChIKey: ZIEBFFWYHUXXNC-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-(1H-indole-6-carbonyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-(1H-indole-6-carbonyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-(1H-indol-6-ylcarbonyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.055681
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7105706
• LogD (pH = 7.4): -0.7060728
• Log P: 1.2684038
• Molar Refractivity: 78.2965 cm^3
• Polarizability: 31.342945 Å^3
• Polar Surface Area: 62.12 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: 0.44
• LOG S: -1.54
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 2