2-(oxolan-2-ylmethyl)-9-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 687364
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(no1)C(C)C)CC2)CC1OCCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C21H33N3O3/c1-16(2)19-12-18(27-22-19)13-23-9-7-21(8-10-23)6-5-20(25)24(15-21)14-17-4-3-11-26-17/h12,16-17H,3-11,13-15H2,1-2H3
• InChIKey: ZJZCSNDJMRWZIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-9-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-isopropylisoxazol-5-yl)methyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6196875
• LogD (pH = 7.4): 1.1475979
• Log P: 1.8772137
• 摩尔折射率: 105.1299 cm^3
• 极化性: 40.629288 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.93
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5