2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase ID: 718406
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)Cn1c(cc(n1)C)N
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C22H29N5O/c1-14-3-5-16(6-4-14)18-12-26(20(28)13-27-19(23)11-15(2)24-27)21-17-7-9-25(10-8-17)22(18)21/h3-6,11,17-18,21-22H,7-10,12-13,23H2,1-2H3/t18-,21-,22-/m1/s1
• InChIKey: TWTDAERPALNEBP-STZQEDGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-amino-3-methylpyrazol-1-yl)-1-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• Synonyms: 3-methyl-1-{2-[(2R*,3S*,6R*)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-2-oxoethyl}-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4575304
• LogD (pH = 7.4): 0.32944107
• Log P: 1.3616337
• Molar Refractivity: 121.2963 cm^3
• Polarizability: 42.19458 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.64
• LOG S: -4.22
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 3