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

• ChemBase编号: 494846
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)CC)Cc1ncccc1
• Canonical SMILES: COCC(N1CCC2(CC1)N(CC)C(=O)N(C2=O)Cc1ccccn1)C
• InChI: InChI=1S/C19H28N4O3/c1-4-23-18(25)22(13-16-7-5-6-10-20-16)17(24)19(23)8-11-21(12-9-19)15(2)14-26-3/h5-7,10,15H,4,8-9,11-14H2,1-3H3
• InChIKey: KYABPRSVKNYXLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-(1-methoxypropan-2-yl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-(1-methoxypropan-2-yl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(2-methoxy-1-methylethyl)-3-(2-pyridinylmethyl)-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): -2.5693984
• LogD (pH = 7.4): -0.8960341
• Log P: 0.566765
• 摩尔折射率: 98.4748 cm^3
• 极化性: 38.404465 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 0.06
• LOG S: -1.84
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4