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

• ChemBase编号: 463762
• 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(COC)C)CC)CCCc1cnccc1
• Canonical SMILES: COCC(N1CCC2(CC1)N(CC)C(=O)N(C2=O)CCCc1cccnc1)C
• InChI: InChI=1S/C21H32N4O3/c1-4-25-20(27)24(12-6-8-18-7-5-11-22-15-18)19(26)21(25)9-13-23(14-10-21)17(2)16-28-3/h5,7,11,15,17H,4,6,8-10,12-14,16H2,1-3H3
• InChIKey: SGYMQVWCRLSPLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-(1-methoxypropan-2-yl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-(1-methoxypropan-2-yl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-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): -1.9930114
• LogD (pH = 7.4): -0.24538773
• Log P: 1.218523
• 摩尔折射率: 108.353 cm^3
• 极化性: 42.081127 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.58
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6