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

• ChemBase编号: 513032
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccncc1)CCC(C)C)C(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccncc1)C(C)C)C
• InChI: InChI=1S/C21H32N4O2/c1-16(2)7-12-24-20(27)25(17(3)4)19(26)21(24)8-13-23(14-9-21)15-18-5-10-22-11-6-18/h5-6,10-11,16-17H,7-9,12-15H2,1-4H3
• InChIKey: KIAARKGDDFRYEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbutyl)-3-(propan-2-yl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-(3-methylbutyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-(3-methylbutyl)-8-(4-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): -0.5650356
• LogD (pH = 7.4): 1.20994
• Log P: 2.1431868
• 摩尔折射率: 106.3757 cm^3
• 极化性: 41.377056 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: 2.15
• LOG S: -3.06
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4