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

• ChemBase编号: 529041
• 分子式: C30H40N4O2
• 平均质量: 488.6642
• 单一同位素质量: 488.31512654
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccc(N(C)C)cc1)CCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccc(cc1)N(C)C)CCc1ccccc1)C
• InChI: InChI=1S/C30H40N4O2/c1-24(2)23-33-28(35)30(34(29(33)36)20-16-25-9-6-5-7-10-25)17-21-32(22-18-30)19-8-11-26-12-14-27(15-13-26)31(3)4/h5-15,24H,16-23H2,1-4H3/b11-8+
• InChIKey: MEOQCXOJOBLIIN-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-3-(2-methylpropyl)-1-(2-phenylethyl)-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]-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-3-isobutyl-1-(2-phenylethyl)-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): 2.079692
• LogD (pH = 7.4): 3.8932862
• Log P: 4.9519553
• 摩尔折射率: 148.802 cm^3
• 极化性: 56.54444 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.96
• LOG S: -6.31
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 7