9-[(2,3-dichloro-4-methylphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 318328
• 分子式: C17H23Cl2N3O
• 平均质量: 356.29002
• 单一同位素质量: 355.12181773
• SMILES: C12(C(=O)NCCN1C)CCN(Cc1c(c(c(cc1)C)Cl)Cl)CC2
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)Cc1ccc(c(c1Cl)Cl)C
• InChI: InChI=1S/C17H23Cl2N3O/c1-12-3-4-13(15(19)14(12)18)11-22-8-5-17(6-9-22)16(23)20-7-10-21(17)2/h3-4H,5-11H2,1-2H3,(H,20,23)
• InChIKey: LCSGTZKTXQRUBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2,3-dichloro-4-methylphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[(2,3-dichloro-4-methylphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-(2,3-dichloro-4-methylbenzyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 12.783543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11094505
• LogD (pH = 7.4): 2.0808334
• Log P: 2.6142983
• 摩尔折射率: 95.5769 cm^3
• 极化性: 37.089176 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.82
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2