8-(1H-indol-3-ylmethyl)-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 859370
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c[nH]c3c1cccc3)CC2)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c[nH]c2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C27H32N4O3/c1-34-18-17-31-26(33)30(14-11-21-7-3-2-4-8-21)25(32)27(31)12-15-29(16-13-27)20-22-19-28-24-10-6-5-9-23(22)24/h2-10,19,28H,11-18,20H2,1H3
• InChIKey: IROVQTJQXRXXGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-indol-3-ylmethyl)-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1H-indol-3-ylmethyl)-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1H-indol-3-ylmethyl)-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.973127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2316037
• LogD (pH = 7.4): 1.2805734
• Log P: 3.0414789
• 摩尔折射率: 132.4406 cm^3
• 极化性: 52.247585 Å^3
• 极化表面积: 68.88 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: 1
• Log P: 3.19
• LOG S: -4.57
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 7