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

• ChemBase编号: 694538
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCC(N1CCC2(CC1)N(CC)C(=O)N(C2=O)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C21H31N3O3/c1-5-16(3)22-12-10-21(11-13-22)19(25)23(20(26)24(21)6-2)15-17-8-7-9-18(14-17)27-4/h7-9,14,16H,5-6,10-13,15H2,1-4H3
• InChIKey: BGHVVRHMRWMICO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-1-ethyl-3-(3-methoxybenzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.89823836
• LogD (pH = 7.4): 0.430498
• Log P: 2.4716
• 摩尔折射率: 105.8462 cm^3
• 极化性: 41.112003 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.78
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3