2-(2-hydroxypropyl)-9-(2-methyl-1H-pyrrole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 495546
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC(O)C)CC2)c([nH]cc1)C
• Canonical SMILES: CC(CN1CC2(CCN(CC2)C(=O)c2cc[nH]c2C)CCC1=O)O
• InChI: InChI=1S/C18H27N3O3/c1-13(22)11-21-12-18(5-3-16(21)23)6-9-20(10-7-18)17(24)15-4-8-19-14(15)2/h4,8,13,19,22H,3,5-7,9-12H2,1-2H3
• InChIKey: VMECDNXVKCNUSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxypropyl)-9-(2-methyl-1H-pyrrole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-hydroxypropyl)-9-(2-methyl-1H-pyrrole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxypropyl)-9-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Polarizability: 35.134186 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.827227
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16169965
• LogD (pH = 7.4): 0.16170001
• Log P: 0.16170004
• Molar Refractivity: 92.7115 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: -0.65
• LOG S: -2.39