1-ethyl-8-(1-hydroxypropan-2-yl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 761030
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CO)C)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: OCC(N1CCC2(CC1)N(CC)C(=O)N(C2=O)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C23H29N3O3/c1-3-26-22(29)25(15-19-9-6-8-18-7-4-5-10-20(18)19)21(28)23(26)11-13-24(14-12-23)17(2)16-27/h4-10,17,27H,3,11-16H2,1-2H3
• InChIKey: IJLUWFBXYSUCER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-(1-hydroxypropan-2-yl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-(1-hydroxypropan-2-yl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(2-hydroxy-1-methylethyl)-3-(1-naphthylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.12156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0068618
• LogD (pH = 7.4): 0.6845654
• Log P: 2.0493157
• 摩尔折射率: 112.8529 cm^3
• 极化性: 44.876152 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.31
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4