1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase ID: 546333
• Molecular Formular: C17H30N6O2
• Molecular Mass: 350.4591
• Monoisotopic Mass: 350.24302423
• SMILES: n1nn(c(n1)C)CCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C17H30N6O2/c1-14-18-19-20-23(14)9-6-17(25)22-11-15(16(12-22)13-24)10-21-7-4-2-3-5-8-21/h15-16,24H,2-13H2,1H3/t15-,16-/m1/s1
• InChIKey: OAMKDHPEQVZGSL-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• Synonyms: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-3-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417341
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.2566957
• LogD (pH = 7.4): -3.1864262
• Log P: -0.81963736
• Molar Refractivity: 108.9887 cm^3
• Polarizability: 36.71624 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.26
• LOG S: -2.84
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 6