8-[2-(3-chlorophenoxy)propanoyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 583255
• 分子式: C18H23ClN2O4
• 平均质量: 366.83922
• 单一同位素质量: 366.13463491
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(Oc1cc(Cl)ccc1)C)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)C(Oc1cccc(c1)Cl)C
• InChI: InChI=1S/C18H23ClN2O4/c1-3-20-12-18(25-17(20)23)7-9-21(10-8-18)16(22)13(2)24-15-6-4-5-14(19)11-15/h4-6,11,13H,3,7-10,12H2,1-2H3
• InChIKey: MFKDDJQQYPIVKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.290722
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0888195
• LogD (pH = 7.4): 2.0888195
• Log P: 2.0888195
• 摩尔折射率: 93.5352 cm^3
• 极化性: 36.69402 Å^3
• 极化表面积: 59.08 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: 3.02
• LOG S: -4.45
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4