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

• ChemBase编号: 469950
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: C12(C(=O)NCCN1C)CCN(CC2)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C16H23N3O2/c1-18-10-7-17-15(21)16(18)5-8-19(9-6-16)12-13-3-2-4-14(20)11-13/h2-4,11,20H,5-10,12H2,1H3,(H,17,21)
• InChIKey: MAUWOVPJNGJEIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.478787
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5781753
• LogD (pH = 7.4): -0.5159552
• Log P: 0.3305135
• 摩尔折射率: 82.907 cm^3
• 极化性: 32.14759 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: 0.1
• LOG S: -2.13
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 2