(2R,3R)-3-[4-(pyrrolidin-1-yl)piperidin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 838516
• Molecular Formular: C22H33N3O
• Molecular Mass: 355.51692
• Monoisotopic Mass: 355.26236269
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCC(N3CCCC3)CC1)O)CCNCC2
• Canonical SMILES: O[C@H]1[C@H](N2CCC(CC2)N2CCCC2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H33N3O/c26-21-20(25-15-7-17(8-16-25)24-13-3-4-14-24)18-5-1-2-6-19(18)22(21)9-11-23-12-10-22/h1-2,5-6,17,20-21,23,26H,3-4,7-16H2/t20-,21+/m1/s1
• InChIKey: PQEJSFWDCNQKCV-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.37
• LOG S: -1.95
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -7.1930037
• LogD (pH = 7.4): -4.020695
• Log P: 1.4195962
• Molar Refractivity: 106.635 cm^3
• Polarizability: 42.013958 Å^3
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.905061
• H Acceptors: 4
• H Donor: 2