8-[2-(3-chlorophenyl)-2-hydroxyacetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 443545
• 分子式: C16H19ClN2O4
• 平均质量: 338.78606
• 单一同位素质量: 338.10333478
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(c1cc(Cl)ccc1)O)CC2)C
• Canonical SMILES: Clc1cccc(c1)C(C(=O)N1CCC2(CC1)OC(=O)N(C2)C)O
• InChI: InChI=1S/C16H19ClN2O4/c1-18-10-16(23-15(18)22)5-7-19(8-6-16)14(21)13(20)11-3-2-4-12(17)9-11/h2-4,9,13,20H,5-8,10H2,1H3
• InChIKey: BJWWBPNTNPCRIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3-chlorophenyl)-2-hydroxyacetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(3-chlorophenyl)-2-hydroxyacetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3-chlorophenyl)(hydroxy)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.368508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.76552516
• LogD (pH = 7.4): 0.7655206
• Log P: 0.7655252
• 摩尔折射率: 84.3907 cm^3
• 极化性: 32.973198 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.09
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2