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

• ChemBase编号: 858343
• 分子式: C29H36N4O2
• 平均质量: 472.62174
• 单一同位素质量: 472.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC1CC=CCC1)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: O=C1N(CCCc2cccnc2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)CC1CCC=CC1
• InChI: InChI=1S/C29H36N4O2/c34-27-29(15-19-31(20-16-29)22-25-9-3-1-4-10-25)33(23-26-11-5-2-6-12-26)28(35)32(27)18-8-14-24-13-7-17-30-21-24/h1-3,5-7,11-13,17,21,25H,4,8-10,14-16,18-20,22-23H2
• InChIKey: YQOBQVOGPBNQIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-(cyclohex-3-en-1-ylmethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-(cyclohex-3-en-1-ylmethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(3-cyclohexen-1-ylmethyl)-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): 0.4185309
• LogD (pH = 7.4): 1.4362153
• Log P: 3.9689503
• 摩尔折射率: 139.6163 cm^3
• 极化性: 53.69122 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -5.33
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8