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

• ChemBase编号: 713798
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C(C)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H29N3O2/c1-4-26-22(28)25(16-19-10-7-9-18-8-5-6-11-20(18)19)21(27)23(26)12-14-24(15-13-23)17(2)3/h5-11,17H,4,12-16H2,1-3H3
• InChIKey: DQWXGBASTWPIJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.16688377
• LogD (pH = 7.4): 1.358487
• Log P: 3.0962257
• 摩尔折射率: 111.3092 cm^3
• 极化性: 44.275993 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.64
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2