3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane

• ChemBase ID: 499427
• Molecular Formular: C17H27N3S
• Molecular Mass: 305.48138
• Monoisotopic Mass: 305.19256888
• SMILES: n1c(sc2c1CCCC2)CN1CCC2(CC1)CCNCC2
• Canonical SMILES: N1CCC2(CC1)CCN(CC2)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H27N3S/c1-2-4-15-14(3-1)19-16(21-15)13-20-11-7-17(8-12-20)5-9-18-10-6-17/h18H,1-13H2
• InChIKey: PEZVLFIZEGCIFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane
• Synonyms: 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.404604
• LogD (pH = 7.4): -1.1586112
• Log P: 2.4026995
• Molar Refractivity: 88.5285 cm^3
• Polarizability: 34.584732 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.66
• LOG S: -3.55
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2