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

• ChemBase编号: 526893
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(c(onc1C)C)CN1CCC2(CN(C(=O)C2)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)Cc1c(C)noc1C
• InChI: InChI=1S/C22H29N3O3/c1-16-20(17(2)28-23-16)14-24-9-7-22(8-10-24)12-21(26)25(15-22)13-18-5-4-6-19(11-18)27-3/h4-6,11H,7-10,12-15H2,1-3H3
• InChIKey: JBIZXNYRIZLVDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -1.1430935
• LogD (pH = 7.4): 0.62538546
• Log P: 1.616896
• 摩尔折射率: 109.4208 cm^3
• 极化性: 41.63858 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
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 2.07
• LOG S: -3.76
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0