8-(3-chloro-4-methylbenzoyl)-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 623039
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc(c(cc1)C)Cl)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(c(c1)Cl)C)C
• InChI: InChI=1S/C19H26ClN3O3/c1-14-4-5-15(12-16(14)20)17(24)22-8-6-19(7-9-22)13-23(18(25)26-19)11-10-21(2)3/h4-5,12H,6-11,13H2,1-3H3
• InChIKey: ASKJVCDKMXXPFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-chloro-4-methylbenzoyl)-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(3-chloro-4-methylbenzoyl)-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(3-chloro-4-methylbenzoyl)-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.81927574
• LogD (pH = 7.4): 0.93655646
• Log P: 2.0325842
• 摩尔折射率: 102.0614 cm^3
• 极化性: 39.058434 Å^3
• 极化表面积: 53.09 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: 2.09
• LOG S: -3.75
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4