1-(3-phenylpropyl)-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane

• ChemBase ID: 556671
• Molecular Formular: C18H29N3O2S
• Molecular Mass: 351.50676
• Monoisotopic Mass: 351.19804818
• SMILES: S(=O)(=O)(N1CCN(CCC1)CCCc1ccccc1)N1CCCC1
• Canonical SMILES: O=S(=O)(N1CCCC1)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C18H29N3O2S/c22-24(23,20-13-4-5-14-20)21-15-7-12-19(16-17-21)11-6-10-18-8-2-1-3-9-18/h1-3,8-9H,4-7,10-17H2
• InChIKey: AETBXWIAXJKGGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylpropyl)-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(3-phenylpropyl)-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• Synonyms: 1-(3-phenylpropyl)-4-(pyrrolidin-1-ylsulfonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.70207125
• LogD (pH = 7.4): 1.0489637
• Log P: 1.6739801
• Molar Refractivity: 98.8535 cm^3
• Polarizability: 39.25438 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.55
• LOG S: -2.08
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4