2-(3-methoxypropyl)-9-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 756145
• Molecular Formular: C20H32N6O3
• Molecular Mass: 404.50648
• Monoisotopic Mass: 404.25358891
• SMILES: c12C(C(=O)N3CCC4(CN(C(=O)CC4)CCCOC)CC3)CCCCn1nnn2
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)C2CCCCn3c2nnn3)CCC1=O
• InChI: InChI=1S/C20H32N6O3/c1-29-14-4-10-25-15-20(7-6-17(25)27)8-12-24(13-9-20)19(28)16-5-2-3-11-26-18(16)21-22-23-26/h16H,2-15H2,1H3
• InChIKey: YIVMXBDHRSHCMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-9-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-methoxypropyl)-9-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-methoxypropyl)-9-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-ylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.13546763
• LogD (pH = 7.4): -0.1354673
• Log P: -0.1354673
• Molar Refractivity: 121.0509 cm^3
• Polarizability: 41.304165 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.35
• LOG S: -3.16
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 5