3-[3-(dimethylamino)propyl]-8-[(1-methyl-1H-indol-3-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 702017
• 分子式: C30H39N5O2
• 平均质量: 501.66296
• 单一同位素质量: 501.31037551
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCc1ccccc1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cn(c2c1cccc2)C)CCc1ccccc1)C
• InChI: InChI=1S/C30H39N5O2/c1-31(2)17-9-18-34-28(36)30(35(29(34)37)19-14-24-10-5-4-6-11-24)15-20-33(21-16-30)23-25-22-32(3)27-13-8-7-12-26(25)27/h4-8,10-13,22H,9,14-21,23H2,1-3H3
• InChIKey: CIMHCGZMCRPZAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-8-[(1-methyl-1H-indol-3-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-8-[(1-methylindol-3-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[3-(dimethylamino)propyl]-8-[(1-methyl-1H-indol-3-yl)methyl]-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): -3.2294426
• LogD (pH = 7.4): -0.31986246
• Log P: 3.3907347
• 摩尔折射率: 149.1783 cm^3
• 极化性: 58.549885 Å^3
• 极化表面积: 52.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.84
• 极化表面积: 52.03 Å^2
• 可自由旋转的化学键: 8