(2R,3R)-3-{methyl[3-(pyrrolidin-1-yl)propyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 499206
• Molecular Formular: C21H33N3O
• Molecular Mass: 343.50622
• Monoisotopic Mass: 343.26236269
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCCN1CCCC1)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)CCCN1CCCC1
• InChI: InChI=1S/C21H33N3O/c1-23(13-6-16-24-14-4-5-15-24)19-17-7-2-3-8-18(17)21(20(19)25)9-11-22-12-10-21/h2-3,7-8,19-20,22,25H,4-6,9-16H2,1H3/t19-,20+/m1/s1
• InChIKey: DPBCNGPPVXSCLC-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-{methyl[3-(pyrrolidin-1-yl)propyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-{methyl[3-(pyrrolidin-1-yl)propyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-{methyl[3-(1-pyrrolidinyl)propyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9054
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -7.191479
• LogD (pH = 7.4): -3.6855843
• Log P: 1.4713944
• Molar Refractivity: 104.0684 cm^3
• Polarizability: 40.904842 Å^3
• Polar Surface Area: 38.74 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: 2.25
• LOG S: -2.62
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 5