(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(thiophene-2-sulfonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 358925
• Molecular Formular: C15H23N3O3S2
• Molecular Mass: 357.49142
• Monoisotopic Mass: 357.11808361
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1)c1sccc1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C15H23N3O3S2/c1-16-7-9-18-13-6-8-17(11-12(13)4-5-14(18)19)23(20,21)15-3-2-10-22-15/h2-3,10,12-13,16H,4-9,11H2,1H3/t12-,13+/m0/s1
• InChIKey: CCDGXUXTDHGPLF-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(thiophene-2-sulfonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(thiophene-2-sulfonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-(2-thienylsulfonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0467885
• LogD (pH = 7.4): -1.9954505
• Log P: 0.13392854
• Molar Refractivity: 89.3618 cm^3
• Polarizability: 35.889584 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.91
• LOG S: -2.58
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4