3-cyclopropyl-1-(7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase ID: 416144
• Molecular Formular: C21H30N2O4S
• Molecular Mass: 406.5389
• Monoisotopic Mass: 406.19262845
• SMILES: S(=O)(=O)(N1C(COC)CCC1)c1cc2CN(C(=O)CCC3CC3)CCc2cc1
• Canonical SMILES: COCC1CCCN1S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)CCC1CC1
• InChI: InChI=1S/C21H30N2O4S/c1-27-15-19-3-2-11-23(19)28(25,26)20-8-7-17-10-12-22(14-18(17)13-20)21(24)9-6-16-4-5-16/h7-8,13,16,19H,2-6,9-12,14-15H2,1H3
• InChIKey: SLIIBFISJWXUNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1-(7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC Traditional name: 3-cyclopropyl-1-{7-[2-(methoxymethyl)pyrrolidin-1-ylsulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl}propan-1-one
• Synonyms: 2-(3-cyclopropylpropanoyl)-7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0663636
• LogD (pH = 7.4): 2.0663638
• Log P: 2.0663638
• Molar Refractivity: 108.9628 cm^3
• Polarizability: 42.95304 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.34
• LOG S: -4.16
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6