N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-4-(pyrrolidin-1-yl)benzamide

• ChemBase ID: 826921
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2ccc(N3CCCC3)cc2)C1)C1CC1)CC(=O)N
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCC1)N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)N
• InChI: InChI=1S/C20H28N4O2/c21-19(25)13-23-11-17(14-3-4-14)18(12-23)22-20(26)15-5-7-16(8-6-15)24-9-1-2-10-24/h5-8,14,17-18H,1-4,9-13H2,(H2,21,25)(H,22,26)/t17-,18+/m1/s1
• InChIKey: CSMGAQRTWDSQJP-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-4-(pyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-4-(pyrrolidin-1-yl)benzamide
• Synonyms: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-cyclopropyl-3-pyrrolidinyl]-4-(1-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.531679
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6833231
• LogD (pH = 7.4): 0.7630599
• Log P: 0.946476
• Molar Refractivity: 102.259 cm^3
• Polarizability: 38.791557 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.05
• LOG S: -2.7
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6