2-[2-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)phenoxy]acetic acid

• ChemBase编号: 390152
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C12(N(CCN(C1)C)C)CCN(Cc1c(OCC(=O)O)cccc1)CC2
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)Cc1ccccc1OCC(=O)O)C
• InChI: InChI=1S/C19H29N3O3/c1-20-11-12-21(2)19(15-20)7-9-22(10-8-19)13-16-5-3-4-6-17(16)25-14-18(23)24/h3-6H,7-15H2,1-2H3,(H,23,24)
• InChIKey: DJEZICKOOSBDDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)phenoxy]acetic acid
• IUPAC传统名: 2-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)phenoxyacetic acid
• 别名: {2-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)methyl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3650088
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.623393
• LogD (pH = 7.4): -2.8649735
• Log P: -1.9055542
• 摩尔折射率: 98.5393 cm^3
• 极化性: 38.573277 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.9
• LOG S: -4.57
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5