methyl 3-{4-[(1S,8R)-4-amino-5-cyano-3-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-6-yl]-1H-pyrazol-1-yl}propanoate

• ChemBase ID: 637386
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(c2cn(nc2)CCC(=O)OC)c2c(nc(c1C#N)N)[C@@H]1C[C@H]2CC1
• Canonical SMILES: COC(=O)CCn1ncc(c1)c1c(C#N)c(N)nc2c1[C@@H]1CC[C@H]2C1
• InChI: InChI=1S/C18H19N5O2/c1-25-14(24)4-5-23-9-12(8-21-23)15-13(7-19)18(20)22-17-11-3-2-10(6-11)16(15)17/h8-11H,2-6H2,1H3,(H2,20,22)/t10-,11+/m1/s1
• InChIKey: PKPZUTLMJYDIAA-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{4-[(1S,8R)-4-amino-5-cyano-3-azatricyclo[6.2.1.0^2,^7]undeca-2,4,6-trien-6-yl]-1H-pyrazol-1-yl}propanoate
• IUPAC Traditional name: methyl 3-{4-[(1S,8R)-4-amino-5-cyano-3-azatricyclo[6.2.1.0^2,^7]undeca-2,4,6-trien-6-yl]pyrazol-1-yl}propanoate
• Synonyms: methyl 3-{4-[(5R*,8S*)-2-amino-3-cyano-5,6,7,8-tetrahydro-5,8-methanoquinolin-4-yl]-1H-pyrazol-1-yl}propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5566082
• LogD (pH = 7.4): 1.5610013
• Log P: 1.5610577
• Molar Refractivity: 104.0076 cm^3
• Polarizability: 35.893215 Å^3
• Polar Surface Area: 106.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.79
• LOG S: -4.31
• Polar Surface Area: 106.82 Å^2
• Rotatable Bonds: 5