5-(morpholine-4-sulfonyl)-2-[(2R)-pyrrolidine-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 510381
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S(=O)(=O)(c1c2c(CN(C(=O)[C@@H]3NCCC3)CC2)ccc1)N1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2S(=O)(=O)N1CCOCC1)[C@H]1CCCN1
• InChI: InChI=1S/C18H25N3O4S/c22-18(16-4-2-7-19-16)20-8-6-15-14(13-20)3-1-5-17(15)26(23,24)21-9-11-25-12-10-21/h1,3,5,16,19H,2,4,6-13H2/t16-/m1/s1
• InChIKey: HVOOGRXHZQUPKJ-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholine-4-sulfonyl)-2-[(2R)-pyrrolidine-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-(morpholine-4-sulfonyl)-2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 5-(morpholin-4-ylsulfonyl)-2-D-prolyl-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0644212
• LogD (pH = 7.4): -2.2153451
• Log P: 0.14251219
• Molar Refractivity: 98.6279 cm^3
• Polarizability: 38.977795 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.24
• LOG S: -3.48
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2