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

• ChemBase编号: 409826
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(CN2C(=O)CC3(C2)CCN(CC3)CCCOc2ccccc2)c(onc1C)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)noc1C)CCN(CC2)CCCOc1ccccc1
• InChI: InChI=1S/C23H31N3O3/c1-18-21(19(2)29-24-18)16-26-17-23(15-22(26)27)9-12-25(13-10-23)11-6-14-28-20-7-4-3-5-8-20/h3-5,7-8H,6,9-17H2,1-2H3
• InChIKey: XZLWAUUYAIGSJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4480526
• LogD (pH = 7.4): 0.14428751
• Log P: 1.7541035
• 摩尔折射率: 113.7626 cm^3
• 极化性: 43.482956 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.63
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7