N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase ID: 526490
• Molecular Formular: C19H30N6O2
• Molecular Mass: 374.4805
• Monoisotopic Mass: 374.24302423
• SMILES: c1(n(nnn1)CCCC(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1)CN1CCOCC1
• Canonical SMILES: O=C(NCC[C@@H]1C[C@H]2C[C@@H]1C=C2)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H30N6O2/c26-19(20-6-5-17-13-15-3-4-16(17)12-15)2-1-7-25-18(21-22-23-25)14-24-8-10-27-11-9-24/h3-4,15-17H,1-2,5-14H2,(H,20,26)/t15-,16+,17-/m1/s1
• InChIKey: SUUQHZHQYOGEST-IXDOHACOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC Traditional name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• Synonyms: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.541525
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.30562684
• LogD (pH = 7.4): 0.3532432
• Log P: 0.35388535
• Molar Refractivity: 116.9703 cm^3
• Polarizability: 39.5669 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.07
• LOG S: -2.24
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 9