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

• ChemBase编号: 849267
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)C)Cc1cnccc1
• Canonical SMILES: CCC(N1CCC2(CC1)N(C)C(=O)N(C2=O)Cc1cccnc1)C
• InChI: InChI=1S/C18H26N4O2/c1-4-14(2)21-10-7-18(8-11-21)16(23)22(17(24)20(18)3)13-15-6-5-9-19-12-15/h5-6,9,12,14H,4,7-8,10-11,13H2,1-3H3
• InChIKey: JEFSXWFAQWZDNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-(pyridin-3-ylmethyl)-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-1-methyl-3-(3-pyridinylmethyl)-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): -2.405129
• LogD (pH = 7.4): -1.0587626
• Log P: 1.054791
• 摩尔折射率: 92.4775 cm^3
• 极化性: 35.85726 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -1.81
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3