1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 679863
• Molecular Formular: C18H26N4
• Molecular Mass: 298.42584
• Monoisotopic Mass: 298.21574685
• SMILES: c1(N2CCN(CC[C@H]3[C@H]4C=C[C@H](C4)C3)CCC2)ncccn1
• Canonical SMILES: c1cnc(nc1)N1CCCN(CC1)CC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C18H26N4/c1-6-19-18(20-7-1)22-9-2-8-21(11-12-22)10-5-17-14-15-3-4-16(17)13-15/h1,3-4,6-7,15-17H,2,5,8-14H2/t15-,16+,17-/m1/s1
• InChIKey: OCAXAHHKXOHOPQ-IXDOHACOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• Synonyms: 1-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-(2-pyrimidinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7942628
• LogD (pH = 7.4): 0.6396785
• Log P: 2.528365
• Molar Refractivity: 92.246 cm^3
• Polarizability: 34.566616 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.65
• LOG S: -3.36
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4