9-[(2S)-1-ethylpyrrolidine-2-carbonyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 338231
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@H]1N(CCC1)CC)CC2)Cc1ccncc1
• Canonical SMILES: CCN1CCC[C@H]1C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C22H32N4O2/c1-2-24-13-3-4-19(24)21(28)25-14-9-22(10-15-25)8-5-20(27)26(17-22)16-18-6-11-23-12-7-18/h6-7,11-12,19H,2-5,8-10,13-17H2,1H3/t19-/m0/s1
• InChIKey: LWZMHKAIFUXYBV-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2S)-1-ethylpyrrolidine-2-carbonyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2S)-1-ethylpyrrolidine-2-carbonyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(1-ethyl-L-prolyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.2082682
• LogD (pH = 7.4): -0.33314338
• Log P: 0.67446804
• Molar Refractivity: 109.341 cm^3
• Polarizability: 42.490646 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.73
• LOG S: -1.33
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4