[(3R,4R)-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 390950
• Molecular Formular: C20H28ClN3O
• Molecular Mass: 361.90882
• Monoisotopic Mass: 361.19209021
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1[nH]c2c(c1C)cccc2Cl
• InChI: InChI=1S/C20H28ClN3O/c1-14-17-5-4-6-18(21)20(17)22-19(14)12-24-10-15(16(11-24)13-25)9-23-7-2-3-8-23/h4-6,15-16,22,25H,2-3,7-13H2,1H3/t15-,16-/m1/s1
• InChIKey: VCCXVEAYTUOVKM-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.227092
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4091477
• LogD (pH = 7.4): -0.30964473
• Log P: 2.510915
• Molar Refractivity: 104.8225 cm^3
• Polarizability: 41.658733 Å^3
• Polar Surface Area: 42.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.9
• LOG S: -3.31
• Polar Surface Area: 42.5 Å^2
• Rotatable Bonds: 5