N-[(3R,4S)-4-cyclopropyl-1-[2-(methylcarbamoyl)ethyl]pyrrolidin-3-yl]-4-(methoxymethyl)benzamide

• ChemBase ID: 602354
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: [C@H]1([C@@H](C2CC2)CN(C1)CCC(=O)NC)NC(=O)c1ccc(cc1)COC
• Canonical SMILES: COCc1ccc(cc1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCC(=O)NC
• InChI: InChI=1S/C20H29N3O3/c1-21-19(24)9-10-23-11-17(15-7-8-15)18(12-23)22-20(25)16-5-3-14(4-6-16)13-26-2/h3-6,15,17-18H,7-13H2,1-2H3,(H,21,24)(H,22,25)/t17-,18+/m1/s1
• InChIKey: UDGXQKYGTFRBHO-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.905669
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4092495
• LogD (pH = 7.4): -0.79596853
• Log P: 0.7691002
• Molar Refractivity: 101.4526 cm^3
• Polarizability: 39.06931 Å^3
• Polar Surface Area: 70.67 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: 0.47
• LOG S: -2.22
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8