2-amino-1-[2-(5-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}thiophen-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 629111
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: c1(sc(C2N(C(=O)CN)CCC2)cc1)C(=O)N1CC2(OCC1)CCCC2
• Canonical SMILES: NCC(=O)N1CCCC1c1ccc(s1)C(=O)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C19H27N3O3S/c20-12-17(23)22-9-3-4-14(22)15-5-6-16(26-15)18(24)21-10-11-25-19(13-21)7-1-2-8-19/h5-6,14H,1-4,7-13,20H2
• InChIKey: GXOSXOOLDIZGKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[2-(5-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}thiophen-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-amino-1-[2-(5-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}thiophen-2-yl)pyrrolidin-1-yl]ethanone
• Synonyms: (2-{2-[5-(6-oxa-9-azaspiro[4.5]dec-9-ylcarbonyl)-2-thienyl]-1-pyrrolidinyl}-2-oxoethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4011767
• LogD (pH = 7.4): 0.28299344
• Log P: 1.086255
• Molar Refractivity: 100.3659 cm^3
• Polarizability: 38.899014 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.58
• LOG S: -2.44
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3