[(2S,4R)-4-(dimethylamino)-1-[6-(propan-2-yl)-1H-indole-2-carbonyl]pyrrolidin-2-yl]methanol

• ChemBase ID: 700834
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: N1(C(=O)c2[nH]c3c(c2)ccc(c3)C(C)C)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)c1cc2c([nH]1)cc(cc2)C(C)C)N(C)C
• InChI: InChI=1S/C19H27N3O2/c1-12(2)13-5-6-14-8-18(20-17(14)7-13)19(24)22-10-15(21(3)4)9-16(22)11-23/h5-8,12,15-16,20,23H,9-11H2,1-4H3/t15-,16+/m1/s1
• InChIKey: ZETBMUZANAGIPQ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R)-4-(dimethylamino)-1-[6-(propan-2-yl)-1H-indole-2-carbonyl]pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R)-4-(dimethylamino)-1-(6-isopropyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]methanol
• Synonyms: {(2S,4R)-4-(dimethylamino)-1-[(6-isopropyl-1H-indol-2-yl)carbonyl]pyrrolidin-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.474058
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0031984
• LogD (pH = 7.4): 0.7481777
• Log P: 1.871522
• Molar Refractivity: 96.6328 cm^3
• Polarizability: 38.132435 Å^3
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.51
• LOG S: -3.75
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 4