[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 593845
• Molecular Formular: C18H29N3O2S
• Molecular Mass: 351.50676
• Monoisotopic Mass: 351.19804818
• SMILES: N1(C(=O)c2c(ccs2)C)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1sccc1C
• InChI: InChI=1S/C18H29N3O2S/c1-14-4-9-24-17(14)18(23)21-11-15(16(12-21)13-22)10-20-6-3-5-19(2)7-8-20/h4,9,15-16,22H,3,5-8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: SVGLLFSNYDOEOO-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(3-methyl-2-thienyl)carbonyl]-3-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9601092
• LogD (pH = 7.4): -1.3995638
• Log P: 0.65886617
• Molar Refractivity: 99.6472 cm^3
• Polarizability: 37.90975 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.3
• LOG S: -3.33
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4