2-[3-(1H-imidazol-1-yl)propyl]-9-(morpholine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 866150
• Molecular Formular: C20H31N5O3
• Molecular Mass: 389.49184
• Monoisotopic Mass: 389.24268988
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCn2cncc2)CC1)C1OCCNC1
• Canonical SMILES: O=C(C1OCCNC1)N1CCC2(CC1)CCC(=O)N(C2)CCCn1ccnc1
• InChI: InChI=1S/C20H31N5O3/c26-18-2-3-20(15-25(18)9-1-8-23-12-6-22-16-23)4-10-24(11-5-20)19(27)17-14-21-7-13-28-17/h6,12,16-17,21H,1-5,7-11,13-15H2
• InChIKey: KNVIHDKHTIKAEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-imidazol-1-yl)propyl]-9-(morpholine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[3-(imidazol-1-yl)propyl]-9-(morpholine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[3-(1H-imidazol-1-yl)propyl]-9-(morpholin-2-ylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.992174
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.9557695
• LogD (pH = 7.4): -1.7952057
• Log P: -1.2295998
• Molar Refractivity: 105.1814 cm^3
• Polarizability: 40.934063 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.06
• LOG S: -2.44
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5