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

• ChemBase编号: 512720
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c[nH]c3c1cccc3)CC2)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1c[nH]c2c1cccc2)Cc1ccccn1)C
• InChI: InChI=1S/C26H31N5O2/c1-19(2)16-31-25(33)30(18-21-7-5-6-12-27-21)24(32)26(31)10-13-29(14-11-26)17-20-15-28-23-9-4-3-8-22(20)23/h3-9,12,15,19,28H,10-11,13-14,16-18H2,1-2H3
• InChIKey: NKMACIUXISKZJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1H-indol-3-ylmethyl)-1-isobutyl-3-(2-pyridinylmethyl)-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): -0.3822714
• LogD (pH = 7.4): 1.1467699
• Log P: 2.9078958
• 摩尔折射率: 127.7072 cm^3
• 极化性: 50.655598 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.89
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5