N-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase ID: 563683
• Molecular Formular: C20H37N7O2
• Molecular Mass: 407.55348
• Monoisotopic Mass: 407.30087346
• SMILES: c1(n(nnn1)CCCC(=O)N(CC1CN(CC(C)C)CC1)C)CN1CCOCC1
• Canonical SMILES: CC(CN1CCC(C1)CN(C(=O)CCCn1nnnc1CN1CCOCC1)C)C
• InChI: InChI=1S/C20H37N7O2/c1-17(2)13-26-8-6-18(15-26)14-24(3)20(28)5-4-7-27-19(21-22-23-27)16-25-9-11-29-12-10-25/h17-18H,4-16H2,1-3H3
• InChIKey: MSQLNIMXDLLTDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC Traditional name: N-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• Synonyms: N-[(1-isobutyl-3-pyrrolidinyl)methyl]-N-methyl-4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -3.3781056
• LogD (pH = 7.4): -2.3525543
• Log P: 0.121539354
• Molar Refractivity: 126.9469 cm^3
• Polarizability: 43.89826 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.35
• LOG S: 0.17
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 9