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

• ChemBase编号: 465426
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)CC(C)C)CCCc1cnccc1
• Canonical SMILES: COCC(N1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)CCCc1cccnc1)C
• InChI: InChI=1S/C23H36N4O3/c1-18(2)16-27-22(29)26(12-6-8-20-7-5-11-24-15-20)21(28)23(27)9-13-25(14-10-23)19(3)17-30-4/h5,7,11,15,18-19H,6,8-10,12-14,16-17H2,1-4H3
• InChIKey: RKIMOFLZVKQOMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methoxypropan-2-yl)-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-methoxypropan-2-yl)-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-8-(2-methoxy-1-methylethyl)-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.105516
• LogD (pH = 7.4): 0.6421077
• Log P: 2.1060183
• 摩尔折射率: 117.3486 cm^3
• 极化性: 45.759163 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.04
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7