N-[(3R,4S)-1-(carbamoylmethyl)-4-propylpyrrolidin-3-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide

• ChemBase ID: 669378
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(C2)CC(=O)N)CCC)(CC1)c1ccc(cc1)OC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1(CC1)c1ccc(cc1)OC)CC(=O)N
• InChI: InChI=1S/C20H29N3O3/c1-3-4-14-11-23(13-18(21)24)12-17(14)22-19(25)20(9-10-20)15-5-7-16(26-2)8-6-15/h5-8,14,17H,3-4,9-13H2,1-2H3,(H2,21,24)(H,22,25)/t14-,17-/m0/s1
• InChIKey: SNBBNPCQSBSYQX-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(carbamoylmethyl)-4-propylpyrrolidin-3-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-(carbamoylmethyl)-4-propylpyrrolidin-3-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
• Synonyms: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-propyl-3-pyrrolidinyl]-1-(4-methoxyphenyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.322105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0024994744
• LogD (pH = 7.4): 1.3647135
• Log P: 1.5116789
• Molar Refractivity: 99.9319 cm^3
• Polarizability: 39.2722 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.47
• LOG S: -3.08
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8