1-methyl-8-(2-methylpropyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 381057
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)C)C)CCCc1ccncc1
• Canonical SMILES: CC(CN1CCC2(CC1)C(=O)N(C(=O)N2C)CCCc1ccncc1)C
• InChI: InChI=1S/C20H30N4O2/c1-16(2)15-23-13-8-20(9-14-23)18(25)24(19(26)22(20)3)12-4-5-17-6-10-21-11-7-17/h6-7,10-11,16H,4-5,8-9,12-15H2,1-3H3
• InChIKey: AVKMJRWAQDYGRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-(2-methylpropyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-(2-methylpropyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-isobutyl-1-methyl-3-[3-(4-pyridinyl)propyl]-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): -1.7817954
• LogD (pH = 7.4): -0.4361235
• Log P: 1.7364187
• 摩尔折射率: 101.8863 cm^3
• 极化性: 39.53862 Å^3
• 极化表面积: 56.75 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: 1.48
• LOG S: -3.13
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5