(4aS,8aR)-1-(2-aminoethyl)-6-(1H-indole-6-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 530990
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C19H24N4O2/c20-7-10-23-17-6-9-22(12-15(17)3-4-18(23)24)19(25)14-2-1-13-5-8-21-16(13)11-14/h1-2,5,8,11,15,17,21H,3-4,6-7,9-10,12,20H2/t15-,17+/m0/s1
• InChIKey: UBNGZWCOBQHPQP-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-(1H-indole-6-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-(1H-indole-6-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-(1H-indol-6-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.056867
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8419154
• LogD (pH = 7.4): -1.6419812
• Log P: 0.098281726
• Molar Refractivity: 96.3285 cm^3
• Polarizability: 38.057816 Å^3
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.12
• LOG S: -2.89
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 3