(3S,4R)-N,N-dimethyl-1-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]-4-propylpyrrolidin-3-amine

• ChemBase ID: 824916
• Molecular Formular: C22H33N5O2
• Molecular Mass: 399.52972
• Monoisotopic Mass: 399.26342532
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1C[C@H]([C@@H](C1)CCC)N(C)C)c2)N1CCOCC1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C22H33N5O2/c1-5-6-17-14-27(15-20(17)24(2)3)21(28)16-7-8-19-18(13-16)23-22(25(19)4)26-9-11-29-12-10-26/h7-8,13,17,20H,5-6,9-12,14-15H2,1-4H3/t17-,20-/m1/s1
• InChIKey: IEIFIMQZZMYIHN-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-1-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-N,N-dimethyl-1-[1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carbonyl]-4-propylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-N,N-dimethyl-1-{[1-methyl-2-(4-morpholinyl)-1H-benzimidazol-5-yl]carbonyl}-4-propyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.688258
• LogD (pH = 7.4): 1.0296977
• Log P: 2.6902733
• Molar Refractivity: 115.9175 cm^3
• Polarizability: 45.073524 Å^3
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.08
• LOG S: -3.04
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 5