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

• ChemBase ID: 782758
• Molecular Formular: C18H26N8O2
• Molecular Mass: 386.45144
• Monoisotopic Mass: 386.21787211
• SMILES: n1(nnnc1)[C@H](C(=O)N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1)C
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C(=O)[C@@H](n1cnnn1)C
• InChI: InChI=1S/C18H26N8O2/c1-14(26-13-21-22-23-26)17(28)24-8-5-18(6-9-24)4-2-16(27)25(11-18)7-3-15-10-19-12-20-15/h10,12-14H,2-9,11H2,1H3,(H,19,20)/t14-/m0/s1
• InChIKey: XWFRGMSXDSSXDW-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9401209
• LogD (pH = 7.4): -1.203106
• Log P: -1.1511002
• Molar Refractivity: 114.6354 cm^3
• Polarizability: 38.635906 Å^3
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.58
• LOG S: -2.83
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 5