2-[(4-chlorophenyl)methyl]-8-[2-(2-hydroxyethoxy)ethyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 727679
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)CCOCCO)Cc1ccc(Cl)cc1
• Canonical SMILES: OCCOCCN1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H27ClN2O3/c20-17-3-1-16(2-4-17)14-22-15-19(13-18(22)24)5-7-21(8-6-19)9-11-25-12-10-23/h1-4,23H,5-15H2
• InChIKey: UWVJVFYTOLABOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-[2-(2-hydroxyethoxy)ethyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-[2-(2-hydroxyethoxy)ethyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-[2-(2-hydroxyethoxy)ethyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 15.121228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7885852
• LogD (pH = 7.4): -0.07704053
• Log P: 1.2215844
• 摩尔折射率: 99.3024 cm^3
• 极化性: 38.73426 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.22
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7