(2S,4S)-4-amino-1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 783130
• Molecular Formular: C21H33N5O2
• Molecular Mass: 387.51902
• Monoisotopic Mass: 387.26342532
• SMILES: N1(C(=O)c2c(N(C3CCCCC3)C)nccc2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C21H33N5O2/c1-14(2)24-20(27)18-12-15(22)13-26(18)21(28)17-10-7-11-23-19(17)25(3)16-8-5-4-6-9-16/h7,10-11,14-16,18H,4-6,8-9,12-13,22H2,1-3H3,(H,24,27)/t15-,18-/m0/s1
• InChIKey: MOLPKSVGDIPRKW-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}carbonyl)-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.06732
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4948455
• LogD (pH = 7.4): -0.15309909
• Log P: 1.5866119
• Molar Refractivity: 110.7618 cm^3
• Polarizability: 42.310707 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.52
• LOG S: -2.47
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 5