3-[2-(3-chlorophenyl)-2-hydroxyacetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 643670
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)C(c1cc(Cl)ccc1)O)CC2
• Canonical SMILES: Clc1cccc(c1)C(C(=O)N1CCC2(CC1)N(C)CCCNC2=O)O
• InChI: InChI=1S/C18H24ClN3O3/c1-21-9-3-8-20-17(25)18(21)6-10-22(11-7-18)16(24)15(23)13-4-2-5-14(19)12-13/h2,4-5,12,15,23H,3,6-11H2,1H3,(H,20,25)
• InChIKey: FQYHVCSXHAWNQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-chlorophenyl)-2-hydroxyacetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[2-(3-chlorophenyl)-2-hydroxyacetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[(3-chlorophenyl)(hydroxy)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 12.349911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0558288
• LogD (pH = 7.4): -0.3357086
• Log P: 0.17839468
• 摩尔折射率: 96.315 cm^3
• 极化性: 37.43257 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 0.89
• LOG S: -2.63
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2