4-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one

• ChemBase编号: 820102
• 分子式: C19H22ClNO4
• 平均质量: 363.83528
• 单一同位素质量: 363.12373587
• SMILES: N1(C(=O)C2C3(OC(=O)C2)CCCCC3)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C19H22ClNO4/c20-15-6-2-3-7-16(15)24-13-11-21(12-13)18(23)14-10-17(22)25-19(14)8-4-1-5-9-19/h2-3,6-7,13-14H,1,4-5,8-12H2
• InChIKey: RTVDPVBFMPJYRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one
• IUPAC传统名: 4-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one
• 别名: 4-{[3-(2-chlorophenoxy)-1-azetidinyl]carbonyl}-1-oxaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.224062
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0279884
• LogD (pH = 7.4): 3.0279884
• Log P: 3.0279884
• 摩尔折射率: 91.9716 cm^3
• 极化性: 36.673016 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.98
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3