9-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 383882
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H]1NC[C@H](C1)O)CC2)CCc1ncccc1
• Canonical SMILES: O[C@@H]1CN[C@H](C1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C21H30N4O3/c26-17-13-18(23-14-17)20(28)24-11-7-21(8-12-24)6-4-19(27)25(15-21)10-5-16-3-1-2-9-22-16/h1-3,9,17-18,23,26H,4-8,10-15H2/t17-,18+/m0/s1
• InChIKey: BDJNYRXDFSOPBR-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(4S)-4-hydroxy-D-prolyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826189
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.034642
• LogD (pH = 7.4): -2.629773
• Log P: -0.89460087
• Molar Refractivity: 104.7928 cm^3
• Polarizability: 41.287056 Å^3
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.93
• LOG S: -1.23
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 4