2-[1-(hydroxymethyl)-9-(3-methoxypropanoyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetamide

• ChemBase ID: 772662
• Molecular Formular: C16H29N3O4
• Molecular Mass: 327.41916
• Monoisotopic Mass: 327.21580642
• SMILES: N1(C(=O)CCOC)CCC2(C(CN(CC(=O)N)CC2)CO)CC1
• Canonical SMILES: COCCC(=O)N1CCC2(CC1)CCN(CC2CO)CC(=O)N
• InChI: InChI=1S/C16H29N3O4/c1-23-9-2-15(22)19-7-4-16(5-8-19)3-6-18(11-14(17)21)10-13(16)12-20/h13,20H,2-12H2,1H3,(H2,17,21)
• InChIKey: JFTZKKDWIAJDJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(hydroxymethyl)-9-(3-methoxypropanoyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(hydroxymethyl)-9-(3-methoxypropanoyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetamide
• Synonyms: 2-[1-(hydroxymethyl)-9-(3-methoxypropanoyl)-3,9-diazaspiro[5.5]undec-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.356295
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.4529133
• LogD (pH = 7.4): -2.7276328
• Log P: -2.1986172
• Molar Refractivity: 87.311 cm^3
• Polarizability: 34.048443 Å^3
• Polar Surface Area: 96.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.77
• LOG S: -1.39
• Polar Surface Area: 96.1 Å^2
• Rotatable Bonds: 6