N'1-[(3R,4S)-1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide

• ChemBase ID: 613988
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(Cc3n(C4CC4)cnc3)C2)C(C)C)(CC1)C(=O)N
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1(CC1)C(=O)N)Cc1cncn1C1CC1)C
• InChI: InChI=1S/C19H29N5O2/c1-12(2)15-9-23(8-14-7-21-11-24(14)13-3-4-13)10-16(15)22-18(26)19(5-6-19)17(20)25/h7,11-13,15-16H,3-6,8-10H2,1-2H3,(H2,20,25)(H,22,26)/t15-,16+/m1/s1
• InChIKey: GYZXQCOTRVSXRD-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-[(3R,4S)-1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-[(3R,4S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-4-isopropylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-{(3R*,4S*)-1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-isopropyl-3-pyrrolidinyl}-1,1-cyclopropanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.198999
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9480745
• LogD (pH = 7.4): -0.33070505
• Log P: 0.30695078
• Molar Refractivity: 98.5067 cm^3
• Polarizability: 38.300705 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.52
• LOG S: -1.83
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 7