N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(1H-1,2,3-benzotriazol-1-yl)propanamide

• ChemBase ID: 317132
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: n1nc2c(n1CCC(=O)N[C@@H]1[C@@H]3[C@H](CC1)CCC3)cccc2
• Canonical SMILES: O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)CCn1nnc2c1cccc2
• InChI: InChI=1S/C17H22N4O/c22-17(18-14-9-8-12-4-3-5-13(12)14)10-11-21-16-7-2-1-6-15(16)19-20-21/h1-2,6-7,12-14H,3-5,8-11H2,(H,18,22)/t12-,13-,14-/m0/s1
• InChIKey: QGAPRXJWSYFYEK-IHRRRGAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(1H-1,2,3-benzotriazol-1-yl)propanamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(1,2,3-benzotriazol-1-yl)propanamide
• Synonyms: 3-(1H-1,2,3-benzotriazol-1-yl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.662963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.54422
• LogD (pH = 7.4): 2.5442243
• Log P: 2.5442243
• Molar Refractivity: 95.0092 cm^3
• Polarizability: 33.778618 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -3.74
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4