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

• ChemBase编号: 635099
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(CN2C(=O)CC3(C2)CCN(Cc2cc(ccc2)C)CC3)c(onc1C)C
• Canonical SMILES: Cc1cccc(c1)CN1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C22H29N3O2/c1-16-5-4-6-19(11-16)13-24-9-7-22(8-10-24)12-21(26)25(15-22)14-20-17(2)23-27-18(20)3/h4-6,11H,7-10,12-15H2,1-3H3
• InChIKey: JEGAZSFZBIGDPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.94999295
• LogD (pH = 7.4): 0.6056512
• Log P: 2.2879887
• 摩尔折射率: 107.9988 cm^3
• 极化性: 40.880592 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.12
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4