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

• ChemBase编号: 767483
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@@H]1NC[C@H](C1)O)CC2)Cc1ccccc1
• Canonical SMILES: O[C@@H]1CN[C@H](C1)C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H27N3O3/c24-16-10-17(21-12-16)19(26)22-8-6-20(7-9-22)11-18(25)23(14-20)13-15-4-2-1-3-5-15/h1-5,16-17,21,24H,6-14H2/t16-,17+/m0/s1
• InChIKey: KTHYAVVLARDYOT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-8-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-benzyl-8-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-benzyl-8-[(4S)-4-hydroxy-D-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): -3.53605
• LogD (pH = 7.4): -2.1745694
• Log P: -0.4399817
• 摩尔折射率: 98.1715 cm^3
• 极化性: 38.492622 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: -0.2
• LOG S: -2.94
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3