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

• ChemBase ID: 534769
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: C1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(Cc3nc(c(n3C)C)C)C2)(CC1)C(=O)N
• Canonical SMILES: Cc1c(C)nc(n1C)CN1C[C@@H]([C@H](C1)NC(=O)C1(CC1)C(=O)N)C1CC1
• InChI: InChI=1S/C19H29N5O2/c1-11-12(2)23(3)16(21-11)10-24-8-14(13-4-5-13)15(9-24)22-18(26)19(6-7-19)17(20)25/h13-15H,4-10H2,1-3H3,(H2,20,25)(H,22,26)/t14-,15+/m1/s1
• InChIKey: YCKDUGSDYXSWCV-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.217845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8410388
• LogD (pH = 7.4): -0.37891933
• Log P: -0.13824284
• Molar Refractivity: 98.684 cm^3
• Polarizability: 38.151196 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.57
• LOG S: -2.64
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6