N-[(3R,4S)-4-cyclopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]cycloheptanecarboxamide

• ChemBase ID: 513539
• Molecular Formular: C18H31N3O2
• Molecular Mass: 321.45764
• Monoisotopic Mass: 321.24162725
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CCCCCC2)C1)C1CC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)C1CCCCCC1
• InChI: InChI=1S/C18H31N3O2/c1-19-17(22)12-21-10-15(13-8-9-13)16(11-21)20-18(23)14-6-4-2-3-5-7-14/h13-16H,2-12H2,1H3,(H,19,22)(H,20,23)/t15-,16+/m1/s1
• InChIKey: IZMFBXUSABYTHQ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]cycloheptanecarboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]cycloheptanecarboxamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(methylamino)-2-oxoethyl]-3-pyrrolidinyl}cycloheptanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.429744
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4680001
• LogD (pH = 7.4): 1.0924134
• Log P: 1.3602072
• Molar Refractivity: 90.3188 cm^3
• Polarizability: 35.6418 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.19
• LOG S: -3.42
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5