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

• ChemBase编号: 369635
• 分子式: C16H21Cl2N3O2
• 平均质量: 358.26284
• 单一同位素质量: 357.10108229
• SMILES: C12(C(=O)NCCN1C)CCN(Cc1c(c(cc(c1)Cl)Cl)O)CC2
• Canonical SMILES: Clc1cc(CN2CCC3(CC2)N(C)CCNC3=O)c(c(c1)Cl)O
• InChI: InChI=1S/C16H21Cl2N3O2/c1-20-7-4-19-15(23)16(20)2-5-21(6-3-16)10-11-8-12(17)9-13(18)14(11)22/h8-9,22H,2-7,10H2,1H3,(H,19,23)
• InChIKey: QDPCJHULRXCKKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.2009716
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46408266
• LogD (pH = 7.4): 0.4919512
• Log P: 0.46332544
• 摩尔折射率: 92.5166 cm^3
• 极化性: 35.94825 Å^3
• 极化表面积: 55.81 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: 1.62
• LOG S: -2.62
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 2