(2R,3R)-3-(dimethylamino)-1'-(4-methyl-1,3-thiazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 668716
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: c1(C(=O)N2CCC3([C@H]([C@@H](c4c3cccc4)N(C)C)O)CC2)c(ncs1)C
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1scnc1C)C
• InChI: InChI=1S/C20H25N3O2S/c1-13-17(26-12-21-13)19(25)23-10-8-20(9-11-23)15-7-5-4-6-14(15)16(18(20)24)22(2)3/h4-7,12,16,18,24H,8-11H2,1-3H3/t16-,18+/m1/s1
• InChIKey: QDXYRJKVQJNOLS-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-(dimethylamino)-1'-(4-methyl-1,3-thiazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-(dimethylamino)-1'-(4-methyl-1,3-thiazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-(dimethylamino)-1'-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914659
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7207686
• LogD (pH = 7.4): -0.04943409
• Log P: 1.3737117
• Molar Refractivity: 103.4633 cm^3
• Polarizability: 39.57029 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.06
• LOG S: -2.81
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2