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

• ChemBase编号: 532748
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)[C@H]2NCCC2)CC3)c(onc1C)C
• Canonical SMILES: O=C([C@@H]1CCCN1)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H28N4O3/c1-13-15(14(2)26-21-13)11-23-12-19(10-17(23)24)5-8-22(9-6-19)18(25)16-4-3-7-20-16/h16,20H,3-12H2,1-2H3/t16-/m0/s1
• InChIKey: CAZCCZBXLIOPID-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(2S)-pyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(2S)-pyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-L-prolyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8038223
• LogD (pH = 7.4): -2.9551005
• Log P: -0.5968072
• 摩尔折射率: 98.0368 cm^3
• 极化性: 37.41702 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -3.01
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 3