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

• ChemBase编号: 403862
• 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)CCCOC)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c[nH]c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C27H32N4O3/c1-34-17-7-14-31-26(33)30(19-21-8-3-2-4-9-21)25(32)27(31)12-15-29(16-13-27)20-22-18-28-24-11-6-5-10-23(22)24/h2-6,8-11,18,28H,7,12-17,19-20H2,1H3
• InChIKey: OAUJOEOJROSVNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.84

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.973127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46030554
• LogD (pH = 7.4): 1.051871
• Log P: 2.8127773
• 摩尔折射率: 132.551 cm^3
• 极化性: 52.245415 Å^3
• 极化表面积: 68.88 Å^2