methyl N-(1-oxo-1-{3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}propan-2-yl)carbamate

• ChemBase ID: 367549
• Molecular Formular: C21H30N4O4
• Molecular Mass: 402.4873
• Monoisotopic Mass: 402.22670546
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(NC(=O)OC)C)CC2)CCc1ncccc1
• Canonical SMILES: COC(=O)NC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1)C
• InChI: InChI=1S/C21H30N4O4/c1-16(23-20(28)29-2)19(27)24-13-9-21(10-14-24)8-6-18(26)25(15-21)12-7-17-5-3-4-11-22-17/h3-5,11,16H,6-10,12-15H2,1-2H3,(H,23,28)
• InChIKey: XLSJMDJZQMGLSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(1-oxo-1-{3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}propan-2-yl)carbamate
• IUPAC Traditional name: methyl N-(1-oxo-1-{3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}propan-2-yl)carbamate
• Synonyms: methyl {1-methyl-2-oxo-2-[3-oxo-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undec-9-yl]ethyl}carbamate (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.517451
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1656916
• LogD (pH = 7.4): 0.20907986
• Log P: 0.2096646
• Molar Refractivity: 106.9753 cm^3
• Polarizability: 41.7999 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.79
• LOG S: -1.51
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 6