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

• ChemBase编号: 350472
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC(c1ccccc1)C)CC2)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CC(c1ccccc1)C)CCCc1cccnc1
• InChI: InChI=1S/C27H36N4O3/c1-22(24-10-4-3-5-11-24)21-29-16-12-27(13-17-29)25(32)30(26(33)31(27)18-19-34-2)15-7-9-23-8-6-14-28-20-23/h3-6,8,10-11,14,20,22H,7,9,12-13,15-19,21H2,1-2H3
• InChIKey: HLEWTFZJNDGGLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-(2-phenylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-(2-phenylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-(2-phenylpropyl)-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.63013315
• LogD (pH = 7.4): 0.81257737
• Log P: 2.8232472
• 摩尔折射率: 133.0248 cm^3
• 极化性: 51.58839 Å^3
• 极化表面积: 65.98 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.29
• 极化表面积: 65.98 Å^2