(4aR,8aS)-1-[3-(1H-imidazol-1-yl)propyl]-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 515211
• Molecular Formular: C25H31N5O3
• Molecular Mass: 449.54534
• Monoisotopic Mass: 449.24268988
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3cc(N4C(=O)CCC4)ccc3)CC2)CCC1=O)CCCn1cncc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CCCn1cncc1)CCN(C2)C(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C25H31N5O3/c31-23-6-2-12-29(23)21-5-1-4-19(16-21)25(33)28-14-9-22-20(17-28)7-8-24(32)30(22)13-3-11-27-15-10-26-18-27/h1,4-5,10,15-16,18,20,22H,2-3,6-9,11-14,17H2/t20-,22+/m1/s1
• InChIKey: SZADSJGCPIWMRG-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-[3-(1H-imidazol-1-yl)propyl]-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-1-[3-(imidazol-1-yl)propyl]-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-1-[3-(1H-imidazol-1-yl)propyl]-6-[3-(2-oxo-1-pyrrolidinyl)benzoyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.44066703
• LogD (pH = 7.4): 0.023504395
• Log P: 0.0921696
• Molar Refractivity: 124.9723 cm^3
• Polarizability: 47.43261 Å^3
• Polar Surface Area: 78.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.04
• LOG S: -3.21
• Polar Surface Area: 78.75 Å^2
• Rotatable Bonds: 6