4-methyl-N-[(3R,4S)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-4-(propan-2-yl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase ID: 819252
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: C(=O)(c1c(ccnc1)C)N[C@@H]1[C@H](CN(C1)CCN1C(=O)CCC1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1cnccc1C)CCN1CCCC1=O)C
• InChI: InChI=1S/C20H30N4O2/c1-14(2)17-12-23(9-10-24-8-4-5-19(24)25)13-18(17)22-20(26)16-11-21-7-6-15(16)3/h6-7,11,14,17-18H,4-5,8-10,12-13H2,1-3H3,(H,22,26)/t17-,18+/m1/s1
• InChIKey: SIPPWVMFDOEZRU-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[(3R,4S)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-4-(propan-2-yl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-3-yl]-4-methylpyridine-3-carboxamide
• Synonyms: N-{(3R*,4S*)-4-isopropyl-1-[2-(2-oxo-1-pyrrolidinyl)ethyl]-3-pyrrolidinyl}-4-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.250923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6415468
• LogD (pH = 7.4): 0.16064945
• Log P: 0.9936107
• Molar Refractivity: 102.2547 cm^3
• Polarizability: 39.248913 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -3.09
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6