(3R,4S)-4-cyclopropyl-1-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)pyrrolidin-3-amine

• ChemBase ID: 671711
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C20H25N3O/c1-13-10-17(14(2)23(13)16-6-4-3-5-7-16)20(24)22-11-18(15-8-9-15)19(21)12-22/h3-7,10,15,18-19H,8-9,11-12,21H2,1-2H3/t18-,19+/m1/s1
• InChIKey: SMJLMIWOCRTPQH-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)carbonyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4486913
• LogD (pH = 7.4): 0.5558067
• Log P: 2.530283
• Molar Refractivity: 107.2618 cm^3
• Polarizability: 37.648415 Å^3
• Polar Surface Area: 51.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.3
• LOG S: -3.52
• Polar Surface Area: 51.26 Å^2
• Rotatable Bonds: 3