1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one

• ChemBase ID: 520173
• Molecular Formular: C15H29N3O2S
• Molecular Mass: 315.47466
• Monoisotopic Mass: 315.19804818
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)C(=O)CSCCN1CCCC1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)CSCCN1CCCC1)N(C)C
• InChI: InChI=1S/C15H29N3O2S/c1-16(2)13-9-14(11-19)18(10-13)15(20)12-21-8-7-17-5-3-4-6-17/h13-14,19H,3-12H2,1-2H3/t13-,14+/m1/s1
• InChIKey: PWJHKFHUCRLIPL-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one
• IUPAC Traditional name: 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethanone
• Synonyms: ((2S,4R)-4-(dimethylamino)-1-{[(2-pyrrolidin-1-ylethyl)thio]acetyl}pyrrolidin-2-yl)methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 1.07
• LOG S: -2.41

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.0915575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -6.474047
• LogD (pH = 7.4): -3.0739264
• Log P: -0.46809354
• Molar Refractivity: 89.051 cm^3
• Polarizability: 34.847965 Å^3
• Polar Surface Area: 47.02 Å^2