(1S,3R)-3-amino-N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]cyclopentane-1-carboxamide

• ChemBase ID: 639797
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: n1nc2c(n1CCCNC(=O)[C@@H]1C[C@H](N)CC1)cccc2
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C15H21N5O/c16-12-7-6-11(10-12)15(21)17-8-3-9-20-14-5-2-1-4-13(14)18-19-20/h1-2,4-5,11-12H,3,6-10,16H2,(H,17,21)/t11-,12+/m0/s1
• InChIKey: VJXBGIQNMZTGST-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-[3-(1,2,3-benzotriazol-1-yl)propyl]cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.776964
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.342401
• LogD (pH = 7.4): -1.938122
• Log P: 0.682114
• Molar Refractivity: 91.4613 cm^3
• Polarizability: 32.34933 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.24
• LOG S: -2.81
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5