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

• ChemBase ID: 758866
• Molecular Formular: C18H33N5O2
• Molecular Mass: 351.48692
• Monoisotopic Mass: 351.26342532
• SMILES: N1(C(=O)CN2CCN(CCC2)C)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C18H33N5O2/c1-20-8-3-9-22(12-10-20)14-17(25)23-13-11-21(2)18(15-23)5-4-16(24)19-7-6-18/h3-15H2,1-2H3,(H,19,24)
• InChIKey: RYBAIIGILNUNOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.577808
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -7.0544477
• LogD (pH = 7.4): -3.5675688
• Log P: -1.6448776
• Molar Refractivity: 99.368 cm^3
• Polarizability: 38.698414 Å^3
• Polar Surface Area: 59.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.8
• LOG S: -2.39
• Polar Surface Area: 59.13 Å^2
• Rotatable Bonds: 2