1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase ID: 518893
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccc(cc1)OC)C(=O)CCc1n[nH]c2c1CCCC2
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H28N4O2/c1-27-15-8-6-14(7-9-15)17-12-25(13-18(17)22)21(26)11-10-20-16-4-2-3-5-19(16)23-24-20/h6-9,17-18H,2-5,10-13,22H2,1H3,(H,23,24)/t17-,18+/m1/s1
• InChIKey: BCVNUXPXKBIYAJ-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• Synonyms: (3R*,4S*)-4-(4-methoxyphenyl)-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.484789
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2113261
• LogD (pH = 7.4): 0.09275169
• Log P: 1.6970944
• Molar Refractivity: 105.8505 cm^3
• Polarizability: 40.621773 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.67
• LOG S: -4.17
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 5