1-amino-N-[(3R,4S)-1-(3-methylpyrazin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]cyclopropane-1-carboxamide

• ChemBase ID: 458434
• Molecular Formular: C16H25N5O
• Molecular Mass: 303.4026
• Monoisotopic Mass: 303.20591045
• SMILES: N1(c2nccnc2C)C[C@@H]([C@@H](NC(=O)C2(CC2)N)C1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1(N)CC1)c1nccnc1C)C
• InChI: InChI=1S/C16H25N5O/c1-10(2)12-8-21(14-11(3)18-6-7-19-14)9-13(12)20-15(22)16(17)4-5-16/h6-7,10,12-13H,4-5,8-9,17H2,1-3H3,(H,20,22)/t12-,13+/m1/s1
• InChIKey: KYWHZYNQDZIFBX-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-N-[(3R,4S)-1-(3-methylpyrazin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-amino-N-[(3R,4S)-4-isopropyl-1-(3-methylpyrazin-2-yl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
• Synonyms: 1-amino-N-[(3R*,4S*)-4-isopropyl-1-(3-methyl-2-pyrazinyl)-3-pyrrolidinyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.035729
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.262718
• LogD (pH = 7.4): -0.60404617
• Log P: 0.32233036
• Molar Refractivity: 85.2147 cm^3
• Polarizability: 32.98028 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.87
• LOG S: -2.16
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4