N-[(3R,4S)-4-cyclopropyl-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-2-(2-oxoazepan-1-yl)acetamide

• ChemBase ID: 479993
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CN2C(=O)CCCCC2)C1)C1CC1)Cc1occc1
• Canonical SMILES: O=C(CN1CCCCCC1=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccco1
• InChI: InChI=1S/C20H29N3O3/c24-19(14-23-9-3-1-2-6-20(23)25)21-18-13-22(11-16-5-4-10-26-16)12-17(18)15-7-8-15/h4-5,10,15,17-18H,1-3,6-9,11-14H2,(H,21,24)/t17-,18+/m1/s1
• InChIKey: SLYGARZCRLPDEM-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-2-(2-oxoazepan-1-yl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-2-(2-oxoazepan-1-yl)acetamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(2-furylmethyl)-3-pyrrolidinyl]-2-(2-oxo-1-azepanyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.068632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.733273
• LogD (pH = 7.4): 0.040680144
• Log P: 0.9266724
• Molar Refractivity: 98.5131 cm^3
• Polarizability: 38.428616 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -2.94
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 6