(2R,3R)-1'-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 858595
• Molecular Formular: C24H30N2O2
• Molecular Mass: 378.5072
• Monoisotopic Mass: 378.23072821
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCCC1)O)CCN(CC2)C/C=C/c1occc1
• Canonical SMILES: O[C@H]1[C@H](N2CCCC2)c2c(C31CCN(CC3)C/C=C/c1ccco1)cccc2
• InChI: InChI=1S/C24H30N2O2/c27-23-22(26-14-3-4-15-26)20-9-1-2-10-21(20)24(23)11-16-25(17-12-24)13-5-7-19-8-6-18-28-19/h1-2,5-10,18,22-23,27H,3-4,11-17H2/b7-5+/t22-,23+/m1/s1
• InChIKey: ZJDOXTUKLUCBRB-BERBRYSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-1'-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-1'-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-1'-[(2E)-3-(2-furyl)-2-propen-1-yl]-3-(1-pyrrolidinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.905011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4598682
• LogD (pH = 7.4): 0.4660239
• Log P: 3.1704736
• Molar Refractivity: 113.8007 cm^3
• Polarizability: 43.81983 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.23
• LOG S: -3.71
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 4