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

• ChemBase编号: 606943
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC1CC=CCC1)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CC1CCC=CC1)CCCc1cccnc1
• InChI: InChI=1S/C25H36N4O3/c1-32-18-17-29-24(31)28(14-6-10-21-9-5-13-26-19-21)23(30)25(29)11-15-27(16-12-25)20-22-7-3-2-4-8-22/h2-3,5,9,13,19,22H,4,6-8,10-12,14-18,20H2,1H3
• InChIKey: COXLFWYCRVYWBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.1975017
• 摩尔折射率: 126.0472 cm^3
• 极化性: 48.470352 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3513824
• LogD (pH = 7.4): -0.32107508

Provided by Chembridge

• Log P: 2.29
• LOG S: -3.86
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0