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

• ChemBase编号: 333136
• 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)Cc1ccncc1)CCOC)C(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccncc1)C(C)C
• InChI: InChI=1S/C19H28N4O3/c1-15(2)23-17(24)19(22(18(23)25)12-13-26-3)6-10-21(11-7-19)14-16-4-8-20-9-5-16/h4-5,8-9,15H,6-7,10-14H2,1-3H3
• InChIKey: BNFXQWAUMDFFHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-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-(2-methoxyethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-(2-methoxyethyl)-8-(4-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): -2.2229283
• LogD (pH = 7.4): -0.4479527
• Log P: 0.4852931
• 摩尔折射率: 98.997 cm^3
• 极化性: 38.403503 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: 0.44
• LOG S: -1.25
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4