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

• ChemBase编号: 651288
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC1CC=CCC1)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CC1CCC=CC1)CCCc1cccnc1
• InChI: InChI=1S/C24H34N4O2/c1-2-28-23(30)27(15-7-11-20-10-6-14-25-18-20)22(29)24(28)12-16-26(17-13-24)19-21-8-4-3-5-9-21/h3-4,6,10,14,18,21H,2,5,7-9,11-13,15-17,19H2,1H3
• InChIKey: XNKCOEGIXCTIHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclohex-3-en-1-ylmethyl)-1-ethyl-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-ethyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-cyclohexen-1-ylmethyl)-1-ethyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.94759905
• LogD (pH = 7.4): 0.08270731
• Log P: 2.601285
• 摩尔折射率: 119.7523 cm^3
• 极化性: 45.93363 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.28
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6