8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-ethyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 681557
• 分子式: C31H36N4O2
• 平均质量: 496.64314
• 单一同位素质量: 496.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccc(N(C)C)cc1)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C/C=C/c1ccc(cc1)N(C)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C31H36N4O2/c1-4-35-30(37)34(23-26-12-7-11-25-10-5-6-13-28(25)26)29(36)31(35)18-21-33(22-19-31)20-8-9-24-14-16-27(17-15-24)32(2)3/h5-17H,4,18-23H2,1-3H3/b9-8+
• InChIKey: DSQPRBXHNXCVQO-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-ethyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-ethyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-1-ethyl-3-(1-naphthylmethyl)-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): 1.893012
• LogD (pH = 7.4): 3.7066064
• Log P: 4.7652755
• 摩尔折射率: 151.5016 cm^3
• 极化性: 58.55536 Å^3
• 极化表面积: 47.1 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: 3
• 质子供体: 0
• Log P: 4.88
• LOG S: -6.4
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5