7-[(2-chloro-4-hydroxyphenyl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 435678
• 分子式: C15H19ClN2O3
• 平均质量: 310.77596
• 单一同位素质量: 310.10842016
• SMILES: C1(=O)N(CC2(O1)CN(Cc1c(cc(cc1)O)Cl)CCC2)C
• Canonical SMILES: Oc1ccc(c(c1)Cl)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C15H19ClN2O3/c1-17-9-15(21-14(17)20)5-2-6-18(10-15)8-11-3-4-12(19)7-13(11)16/h3-4,7,19H,2,5-6,8-10H2,1H3
• InChIKey: GHIMAUSBQPQJAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-chloro-4-hydroxyphenyl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[(2-chloro-4-hydroxyphenyl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-(2-chloro-4-hydroxybenzyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 8.796431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11889773
• LogD (pH = 7.4): 1.8042711
• Log P: 2.0514464
• 摩尔折射率: 80.4321 cm^3
• 极化性: 31.388435 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -1.65
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2