(2S,4S)-4-amino-1-(4-methoxycyclohexanecarbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 843927
• Molecular Formular: C16H29N3O3
• Molecular Mass: 311.41976
• Monoisotopic Mass: 311.2208918
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)C(=O)C1CCC(CC1)OC
• Canonical SMILES: COC1CCC(CC1)C(=O)N1C[C@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C16H29N3O3/c1-10(2)18-15(20)14-8-12(17)9-19(14)16(21)11-4-6-13(22-3)7-5-11/h10-14H,4-9,17H2,1-3H3,(H,18,20)/t11?,12-,13?,14-/m0/s1
• InChIKey: KUSJEQSLAOBXSP-YIOUJQMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(4-methoxycyclohexanecarbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-(4-methoxycyclohexanecarbonyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-isopropyl-1-[(4-methoxycyclohexyl)carbonyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -1.9196696
• Log P: -0.18175192
• Molar Refractivity: 84.1148 cm^3
• Polarizability: 33.397778 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.402323
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1214635

供应商提供(Chembridge)

• Log P: -0.22
• LOG S: -2.59
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2