2-[(4-chlorophenyl)methyl]-8-[(2S)-pyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 676810
• Molecular Formular: C20H26ClN3O2
• Molecular Mass: 375.89234
• Monoisotopic Mass: 375.17135477
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@H]1NCCC1)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)C(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C20H26ClN3O2/c21-16-5-3-15(4-6-16)13-24-14-20(12-18(24)25)7-10-23(11-8-20)19(26)17-2-1-9-22-17/h3-6,17,22H,1-2,7-14H2/t17-/m0/s1
• InChIKey: TUDXCKZJFKQDRR-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methyl]-8-[(2S)-pyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-[(4-chlorophenyl)methyl]-8-[(2S)-pyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(4-chlorobenzyl)-8-L-prolyl-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8952118
• LogD (pH = 7.4): -1.0465323
• Log P: 1.3117605
• Molar Refractivity: 101.6584 cm^3
• Polarizability: 39.740036 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.66
• LOG S: -3.36
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3