4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]butan-1-one

• ChemBase ID: 589385
• Molecular Formular: C22H36N6O
• Molecular Mass: 400.56084
• Monoisotopic Mass: 400.2950598
• SMILES: c1(n(nnn1)CCCC(=O)N1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C22H36N6O/c1-16-4-7-26(8-5-16)15-21-23-24-25-28(21)6-2-3-22(29)27-14-19-10-17-9-18(11-19)13-20(27)12-17/h16-20H,2-15H2,1H3/t17-,18+,19+,20-
• InChIKey: RYKLHBDHIATUBC-JVSBHGNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]butan-1-one
• IUPAC Traditional name: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]butan-1-one
• Synonyms: (1R*,3s,6r,8S*)-4-(4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanoyl)-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.51384836
• LogD (pH = 7.4): 1.8247176
• Log P: 1.9497497
• Molar Refractivity: 126.2987 cm^3
• Polarizability: 43.89054 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.8
• LOG S: -4.51
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6