3-[(3-hydroxyphenyl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 393761
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C12(C(=O)NCCCN1C)CCN(CC2)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C17H25N3O2/c1-19-9-3-8-18-16(22)17(19)6-10-20(11-7-17)13-14-4-2-5-15(21)12-14/h2,4-5,12,21H,3,6-11,13H2,1H3,(H,18,22)
• InChIKey: VUUROTGHXXABEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxyphenyl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[(3-hydroxyphenyl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-(3-hydroxybenzyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 9.507422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2059162
• LogD (pH = 7.4): -0.7023748
• Log P: 0.32692227
• 摩尔折射率: 87.7724 cm^3
• 极化性: 33.989273 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: 0.49
• LOG S: -1.25
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 2