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

• ChemBase编号: 532647
• 分子式: C31H34N4O2
• 平均质量: 494.62726
• 单一同位素质量: 494.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(CC1)cccc3)CC2)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C31H34N4O2/c36-29-31(16-20-33(21-17-31)28-14-13-25-10-4-5-11-26(25)22-28)35(19-15-24-8-2-1-3-9-24)30(37)34(29)23-27-12-6-7-18-32-27/h1-12,18,28H,13-17,19-23H2
• InChIKey: BXGJZPFLFYVKFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-phenylethyl)-3-(2-pyridinylmethyl)-8-(1,2,3,4-tetrahydro-2-naphthalenyl)-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): 1.0020778
• LogD (pH = 7.4): 2.2833612
• Log P: 4.4108505
• 摩尔折射率: 144.5799 cm^3
• 极化性: 56.00886 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -6.06
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6