9-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 492269
• Molecular Formular: C21H32N4O2S
• Molecular Mass: 404.56938
• Monoisotopic Mass: 404.22459728
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CSCC1CC1)CC2)CCCn1cncc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCCn1cncc1)CSCC1CC1
• InChI: InChI=1S/C21H32N4O2S/c26-19-4-5-21(16-25(19)10-1-9-23-13-8-22-17-23)6-11-24(12-7-21)20(27)15-28-14-18-2-3-18/h8,13,17-18H,1-7,9-12,14-16H2
• InChIKey: VWNDIDDQIMVIRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-2-[3-(imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-{[(cyclopropylmethyl)thio]acetyl}-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.026031435
• LogD (pH = 7.4): 0.49020255
• Log P: 0.55886775
• Molar Refractivity: 112.6987 cm^3
• Polarizability: 43.596848 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.57
• LOG S: -3.49
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 8