N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-6-methoxy-2,3-dihydro-1H-indene-5-carboxamide

• ChemBase ID: 858236
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CC(=O)N)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)N
• InChI: InChI=1S/C20H27N3O3/c1-26-18-8-14-4-2-3-13(14)7-15(18)20(25)22-17-10-23(11-19(21)24)9-16(17)12-5-6-12/h7-8,12,16-17H,2-6,9-11H2,1H3,(H2,21,24)(H,22,25)/t16-,17+/m1/s1
• InChIKey: BXBFVVIUJNNMRU-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-6-methoxy-2,3-dihydro-1H-indene-5-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-6-methoxy-2,3-dihydro-1H-indene-5-carboxamide
• Synonyms: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-cyclopropyl-3-pyrrolidinyl]-6-methoxy-5-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.44661
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.23293273
• LogD (pH = 7.4): 1.1352638
• Log P: 1.2826489
• Molar Refractivity: 99.6338 cm^3
• Polarizability: 38.18384 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.48
• LOG S: -3.07
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6