N-[(3R,4S)-1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 564768
• Molecular Formular: C18H35N3O2S
• Molecular Mass: 357.5544
• Monoisotopic Mass: 357.24499838
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CSC)C1)C(C)C)CC(N1CCOCC1)(C)C
• Canonical SMILES: CSCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C18H35N3O2S/c1-14(2)15-10-20(11-16(15)19-17(22)12-24-5)13-18(3,4)21-6-8-23-9-7-21/h14-16H,6-13H2,1-5H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: RQZAYNRMSFBFNZ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• Synonyms: N-{(3R*,4S*)-4-isopropyl-1-[2-methyl-2-(4-morpholinyl)propyl]-3-pyrrolidinyl}-2-(methylthio)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -3.2
• Polar Surface Area: 44.81 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.82245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9147321
• LogD (pH = 7.4): -0.52004474
• Log P: 1.4820158
• Molar Refractivity: 102.1451 cm^3
• Polarizability: 40.440784 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7