N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-4-methoxypiperidine-1-sulfonamide

• ChemBase ID: 516050
• Molecular Formular: C15H29N3O4S
• Molecular Mass: 347.47346
• Monoisotopic Mass: 347.18787742
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)CCO)N1CCC(CC1)OC
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)C1CC1)NS(=O)(=O)N1CCC(CC1)OC
• InChI: InChI=1S/C15H29N3O4S/c1-22-13-4-6-18(7-5-13)23(20,21)16-15-11-17(8-9-19)10-14(15)12-2-3-12/h12-16,19H,2-11H2,1H3/t14-,15+/m1/s1
• InChIKey: WOPPNJFRSLXORQ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-4-methoxypiperidine-1-sulfonamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-4-methoxypiperidine-1-sulfonamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(2-hydroxyethyl)-3-pyrrolidinyl]-4-methoxy-1-piperidinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.3137045
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.6671886
• LogD (pH = 7.4): -1.9269843
• Log P: -1.3351598
• Molar Refractivity: 88.649 cm^3
• Polarizability: 35.902172 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.41
• LOG S: -1.69
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5