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

• ChemBase编号: 578219
• 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(CC)C)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCC(N1CCC2(CC1)C(=O)N(C(=O)N2C)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C23H29N3O2/c1-4-17(2)25-13-11-23(12-14-25)21(27)26(22(28)24(23)3)16-18-9-10-19-7-5-6-8-20(19)15-18/h5-10,15,17H,4,11-14,16H2,1-3H3
• InChIKey: BPXKQRJWFQIALX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-(naphthalen-2-ylmethyl)-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-1-methyl-3-(2-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): -0.12624747
• LogD (pH = 7.4): 1.149388
• Log P: 3.2619402
• 摩尔折射率: 111.0846 cm^3
• 极化性: 44.275204 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: 3.35
• LOG S: -4.01
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3