N'1-[(3R,4S)-1-[3-(methylsulfanyl)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide

• ChemBase ID: 854224
• Molecular Formular: C16H29N3O2S
• Molecular Mass: 327.48536
• Monoisotopic Mass: 327.19804818
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(C2)CCCSC)C(C)C)(CC1)C(=O)N
• Canonical SMILES: CSCCCN1C[C@@H]([C@H](C1)C(C)C)NC(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C16H29N3O2S/c1-11(2)12-9-19(7-4-8-22-3)10-13(12)18-15(21)16(5-6-16)14(17)20/h11-13H,4-10H2,1-3H3,(H2,17,20)(H,18,21)/t12-,13+/m1/s1
• InChIKey: KYYWVZYTONFILV-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-[(3R,4S)-1-[3-(methylsulfanyl)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-[(3R,4S)-4-isopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-{(3R*,4S*)-4-isopropyl-1-[3-(methylthio)propyl]-3-pyrrolidinyl}-1,1-cyclopropanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.502861
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2190793
• LogD (pH = 7.4): -0.7789908
• Log P: 1.0999423
• Molar Refractivity: 90.7912 cm^3
• Polarizability: 35.75133 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.18
• LOG S: -3.05
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 8