N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide

• ChemBase ID: 853368
• Molecular Formular: C18H33N7O2
• Molecular Mass: 379.50032
• Monoisotopic Mass: 379.26957333
• SMILES: c1(n(nnn1)CCCC(=O)N[C@@H]1[C@H](CN(C1)C)OC)CN1CCC(CC1)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)CCCn1nnnc1CN1CCC(CC1)C)C
• InChI: InChI=1S/C18H33N7O2/c1-14-6-9-24(10-7-14)13-17-20-21-22-25(17)8-4-5-18(26)19-15-11-23(2)12-16(15)27-3/h14-16H,4-13H2,1-3H3,(H,19,26)/t15-,16-/m0/s1
• InChIKey: YEICFKXTMNJABR-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide
• IUPAC Traditional name: N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
• Synonyms: N-[(3S*,4S*)-4-methoxy-1-methylpyrrolidin-3-yl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.687288
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.810355
• LogD (pH = 7.4): -0.7833887
• Log P: -0.15527093
• Molar Refractivity: 116.7868 cm^3
• Polarizability: 40.2263 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.12
• LOG S: -3.17
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 8