9-ethyl-1-methyl-4-[2-(2-oxopyrrolidin-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 569195
• Molecular Formular: C18H30N4O3
• Molecular Mass: 350.4558
• Monoisotopic Mass: 350.23179084
• SMILES: N1(C(=O)CN2C(=O)CCC2)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C18H30N4O3/c1-3-20-10-8-18(7-6-16(20)24)14-22(12-11-19(18)2)17(25)13-21-9-4-5-15(21)23/h3-14H2,1-2H3
• InChIKey: CCZUFTNSFXGQQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-ethyl-1-methyl-4-[2-(2-oxopyrrolidin-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 9-ethyl-1-methyl-4-[2-(2-oxopyrrolidin-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-ethyl-1-methyl-4-[(2-oxo-1-pyrrolidinyl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.44793
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.7242374
• LogD (pH = 7.4): -2.0115957
• Log P: -1.5175755
• Molar Refractivity: 95.2643 cm^3
• Polarizability: 36.884388 Å^3
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.03
• LOG S: -3.09
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 3