ethyl 1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase ID: 550786
• Molecular Formular: C23H33N3O3S
• Molecular Mass: 431.59142
• Monoisotopic Mass: 431.22426293
• SMILES: C1(=S)N[C@H](C(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)C[C@H](N1)C
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)[C@@H]1C[C@@H](C)NC(=S)N1
• InChI: InChI=1S/C23H33N3O3S/c1-3-29-21(28)23(11-7-10-18-8-5-4-6-9-18)12-14-26(15-13-23)20(27)19-16-17(2)24-22(30)25-19/h4-6,8-9,17,19H,3,7,10-16H2,1-2H3,(H2,24,25,30)/t17-,19+/m1/s1
• InChIKey: IZNXOJBUZYLFRE-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-{[(4S*,6R*)-6-methyl-2-thioxohexahydro-4-pyrimidinyl]carbonyl}-4-(3-phenylpropyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.023099
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2080836
• LogD (pH = 7.4): 3.2080836
• Log P: 3.2080836
• Molar Refractivity: 121.9862 cm^3
• Polarizability: 47.78304 Å^3
• Polar Surface Area: 70.67 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: 3.15
• LOG S: -5.51
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6