2-(pyridin-4-ylmethyl)-9-[(2S)-2-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 315294
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: n1(nnnc1)[C@H](C(=O)N1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)C(=O)[C@@H](n1cnnn1)C
• InChI: InChI=1S/C19H25N7O2/c1-15(26-14-21-22-23-26)18(28)24-10-6-19(7-11-24)5-2-17(27)25(13-19)12-16-3-8-20-9-4-16/h3-4,8-9,14-15H,2,5-7,10-13H2,1H3/t15-/m0/s1
• InChIKey: SYQGAONCABGTJB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-ylmethyl)-9-[(2S)-2-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(pyridin-4-ylmethyl)-9-[(2S)-2-(1,2,3,4-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(pyridin-4-ylmethyl)-9-[(2S)-2-(1H-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.67839116
• LogD (pH = 7.4): -0.5704068
• Log P: -0.5687872
• Molar Refractivity: 115.3465 cm^3
• Polarizability: 39.042812 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.24
• LOG S: -1.8
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 4