9-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 859207
• Molecular Formular: C17H29N3O4
• Molecular Mass: 339.42986
• Monoisotopic Mass: 339.21580642
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCOC)CC1)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: COCCN1CC2(CCN(CC2)C(=O)[C@H]2NC[C@@H](C2)O)CCC1=O
• InChI: InChI=1S/C17H29N3O4/c1-24-9-8-20-12-17(3-2-15(20)22)4-6-19(7-5-17)16(23)14-10-13(21)11-18-14/h13-14,18,21H,2-12H2,1H3/t13-,14+/m1/s1
• InChIKey: GHENITOSRJOFFZ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(4R)-4-hydroxy-L-prolyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826189
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.8629303
• LogD (pH = 7.4): -3.5014493
• Log P: -1.7668617
• Molar Refractivity: 89.2034 cm^3
• Polarizability: 35.16452 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.62
• LOG S: -1.6
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4