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

• ChemBase编号: 439621
• 分子式: C20H26ClN3O3
• 平均质量: 391.89174
• 单一同位素质量: 391.16626939
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@H]1NC[C@@H](C1)O)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H26ClN3O3/c21-15-3-1-14(2-4-15)12-24-13-20(10-18(24)26)5-7-23(8-6-20)19(27)17-9-16(25)11-22-17/h1-4,16-17,22,25H,5-13H2/t16-,17+/m1/s1
• InChIKey: HWIFJMODYPOZLN-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-[(4R)-4-hydroxy-L-prolyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9320054
• LogD (pH = 7.4): -1.5705247
• Log P: 0.16406296
• 摩尔折射率: 102.9763 cm^3
• 极化性: 40.384686 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.39
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3