1-phenyl-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)spiro[2.4]heptane-1-carboxamide

• ChemBase ID: 450240
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: C1(C2(C1)CCCC2)(C(=O)NCCc1n2c(nn1)CCNCC2)c1ccccc1
• Canonical SMILES: O=C(C1(CC21CCCC2)c1ccccc1)NCCc1nnc2n1CCNCC2
• InChI: InChI=1S/C22H29N5O/c28-20(24-13-9-19-26-25-18-8-12-23-14-15-27(18)19)22(17-6-2-1-3-7-17)16-21(22)10-4-5-11-21/h1-3,6-7,23H,4-5,8-16H2,(H,24,28)
• InChIKey: YKLKFKJZUQQEIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)spiro[2.4]heptane-1-carboxamide
• IUPAC Traditional name: 1-phenyl-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)spiro[2.4]heptane-1-carboxamide
• Synonyms: 1-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]spiro[2.4]heptane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.509665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.482268
• LogD (pH = 7.4): -0.0044611944
• Log P: 1.5518897
• Molar Refractivity: 109.7934 cm^3
• Polarizability: 42.0249 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.68
• LOG S: -3.4
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5