1-[(3S,4R)-1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase ID: 392545
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)Cn1nc2c(n1)cccc2)C
• InChI: InChI=1S/C18H26N6O2/c1-12(2)13-9-23(10-16(13)19-18(26)22(3)4)17(25)11-24-20-14-7-5-6-8-15(14)21-24/h5-8,12-13,16H,9-11H2,1-4H3,(H,19,26)/t13-,16+/m0/s1
• InChIKey: BYJULPHCEKKTDD-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC Traditional name: 1-[(3S,4R)-1-[2-(1,2,3-benzotriazol-2-yl)acetyl]-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-[(3S*,4R*)-1-(2H-1,2,3-benzotriazol-2-ylacetyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.025676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.89975804
• LogD (pH = 7.4): 0.8997586
• Log P: 0.8997586
• Molar Refractivity: 109.2927 cm^3
• Polarizability: 38.69273 Å^3
• Polar Surface Area: 83.36 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: 2.54
• LOG S: -3.98
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 4