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

• ChemBase编号: 628120
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1onc(c1)C)CC2)CC1OCCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)Cc1onc(c1)C
• InChI: InChI=1S/C19H29N3O3/c1-15-11-17(25-20-15)12-21-8-6-19(7-9-21)5-4-18(23)22(14-19)13-16-3-2-10-24-16/h11,16H,2-10,12-14H2,1H3
• InChIKey: WTEZVWDGOOVGHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-methyl-5-isoxazolyl)methyl]-2-(tetrahydro-2-furanylmethyl)-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): -1.9473155
• LogD (pH = 7.4): -0.17431696
• Log P: 0.63369167
• 摩尔折射率: 95.9285 cm^3
• 极化性: 36.95624 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.28
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4