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

• ChemBase编号: 763610
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c[nH]c3c1cccc3)CC2)CCOC)CC(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c[nH]c2c1cccc2)CC(C)C
• InChI: InChI=1S/C23H32N4O3/c1-17(2)15-26-21(28)23(27(22(26)29)12-13-30-3)8-10-25(11-9-23)16-18-14-24-20-7-5-4-6-19(18)20/h4-7,14,17,24H,8-13,15-16H2,1-3H3
• InChIKey: FUMQBYOTAVKKJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-indol-3-ylmethyl)-1-(2-methoxyethyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1H-indol-3-ylmethyl)-1-(2-methoxyethyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1H-indol-3-ylmethyl)-3-isobutyl-1-(2-methoxyethyl)-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): -1.0004349
• LogD (pH = 7.4): 0.5117422
• Log P: 2.2726476
• 摩尔折射率: 116.8172 cm^3
• 极化性: 46.327816 Å^3
• 极化表面积: 68.88 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.26
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 5