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

• ChemBase编号: 332048
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CCO)C)CC(C)C)Cc1ncccc1
• Canonical SMILES: OCCC(N1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)Cc1ccccn1)C
• InChI: InChI=1S/C21H32N4O3/c1-16(2)14-25-20(28)24(15-18-6-4-5-10-22-18)19(27)21(25)8-11-23(12-9-21)17(3)7-13-26/h4-6,10,16-17,26H,7-9,11-15H2,1-3H3
• InChIKey: RBBHERJFVNNHBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-hydroxybutan-2-yl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(4-hydroxybutan-2-yl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-hydroxy-1-methylpropyl)-1-isobutyl-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.924633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3812904
• LogD (pH = 7.4): -0.8058841
• Log P: 0.87109345
• 摩尔折射率: 107.5846 cm^3
• 极化性: 42.008255 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.6
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 6