2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 718494
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)[C@@H]2NC[C@H](C2)O)CC3)c(onc1C)C
• Canonical SMILES: O[C@@H]1CN[C@H](C1)C(=O)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H28N4O4/c1-12-15(13(2)27-21-12)10-23-11-19(8-17(23)25)3-5-22(6-4-19)18(26)16-7-14(24)9-20-16/h14,16,20,24H,3-11H2,1-2H3/t14-,16+/m0/s1
• InChIKey: QKFBFHAMKBJLTN-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-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: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.8406157
• LogD (pH = 7.4): -3.479093
• Log P: -1.7445048
• 摩尔折射率: 99.3547 cm^3
• 极化性: 38.07499 Å^3
• 极化表面积: 98.91 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: 6
• 质子供体: 2
• Log P: -1.42
• LOG S: -2.04
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 3