1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-hydroxy-2-(4-methoxyphenyl)ethan-1-one

• ChemBase编号: 437325
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(N1CCC2(N(CCN(C2)C)C)CC1)C(c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C(C(=O)N1CCC2(CC1)CN(C)CCN2C)O
• InChI: InChI=1S/C19H29N3O3/c1-20-12-13-21(2)19(14-20)8-10-22(11-9-19)18(24)17(23)15-4-6-16(25-3)7-5-15/h4-7,17,23H,8-14H2,1-3H3
• InChIKey: SKCAVGOJZPEVQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-hydroxy-2-(4-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-hydroxy-2-(4-methoxyphenyl)ethanone
• 别名: 2-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)-1-(4-methoxyphenyl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.458406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0210068
• LogD (pH = 7.4): -1.4179676
• Log P: 0.17626831
• 摩尔折射率: 98.1734 cm^3
• 极化性: 38.362156 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.38
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 3