2-[2-(pyridin-2-yl)ethyl]-8-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 856441
• Molecular Formular: C20H29N7O
• Molecular Mass: 383.49056
• Monoisotopic Mass: 383.24335858
• SMILES: n1nn(cn1)CCCN1CC2(CN(C(=O)CC2)CCc2ncccc2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCCN(C2)CCCn1cnnn1
• InChI: InChI=1S/C20H29N7O/c28-19-6-9-20(16-26(19)14-7-18-5-1-2-10-21-18)8-3-11-25(15-20)12-4-13-27-17-22-23-24-27/h1-2,5,10,17H,3-4,6-9,11-16H2
• InChIKey: XYBSJKACODOESI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyridin-2-yl)ethyl]-8-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(pyridin-2-yl)ethyl]-8-[3-(1,2,3,4-tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-pyridin-2-ylethyl)-8-[3-(1H-tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.042676
• LogD (pH = 7.4): -1.5201256
• Log P: 0.2970521
• Molar Refractivity: 120.0601 cm^3
• Polarizability: 41.079136 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.07
• LOG S: -1.61
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7