8-[(3-hydroxyphenyl)methyl]-1-methyl-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 725090
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)C)C(C)C
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)C(C)C
• InChI: InChI=1S/C18H25N3O3/c1-13(2)21-16(23)18(19(3)17(21)24)7-9-20(10-8-18)12-14-5-4-6-15(22)11-14/h4-6,11,13,22H,7-10,12H2,1-3H3
• InChIKey: PNTVRSLSVFCMGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-hydroxyphenyl)methyl]-1-methyl-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-hydroxyphenyl)methyl]-3-isopropyl-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-hydroxybenzyl)-3-isopropyl-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.457454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2395438
• LogD (pH = 7.4): 0.52828944
• Log P: 1.2275966
• 摩尔折射率: 92.0913 cm^3
• 极化性: 35.52385 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.9
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2