(1R,3S)-3-(2-aminoethoxy)-7-(4-chloro-1H-pyrazole-3-carbonyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 857266
• Molecular Formular: C14H21ClN4O3
• Molecular Mass: 328.79454
• Monoisotopic Mass: 328.13021823
• SMILES: c1(C(=O)N2CCC3([C@@H](C[C@@H]3OCCN)O)CC2)c(c[nH]n1)Cl
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1n[nH]cc1Cl)O
• InChI: InChI=1S/C14H21ClN4O3/c15-9-8-17-18-12(9)13(21)19-4-1-14(2-5-19)10(20)7-11(14)22-6-3-16/h8,10-11,20H,1-7,16H2,(H,17,18)/t10-,11+/m1/s1
• InChIKey: DYPNQPZPDDEMPL-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-aminoethoxy)-7-(4-chloro-1H-pyrazole-3-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-aminoethoxy)-7-(4-chloro-1H-pyrazole-3-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.203148
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.6876647
• LogD (pH = 7.4): -2.7118316
• Log P: -1.0535241
• Molar Refractivity: 82.7029 cm^3
• Polarizability: 31.809471 Å^3
• Polar Surface Area: 104.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.01
• LOG S: -2.04
• Polar Surface Area: 104.47 Å^2
• Rotatable Bonds: 4