2-[8-(1H-indol-3-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

• ChemBase编号: 829906
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c[nH]c3c1cccc3)CC2)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1c[nH]c2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C26H29N5O3/c27-23(32)18-30-24(33)26(31(25(30)34)13-10-19-6-2-1-3-7-19)11-14-29(15-12-26)17-20-16-28-22-9-5-4-8-21(20)22/h1-9,16,28H,10-15,17-18H2,(H2,27,32)
• InChIKey: LVCWLRBNIKOZHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[8-(1H-indol-3-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC传统名: 2-[8-(1H-indol-3-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• 别名: 2-[8-(1H-indol-3-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.545258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5135878
• LogD (pH = 7.4): -0.0014111261
• Log P: 1.759495
• 摩尔折射率: 129.3039 cm^3
• 极化性: 50.914066 Å^3
• 极化表面积: 102.74 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: 2
• Log P: 2.24
• LOG S: -3.5
• 极化表面积: 102.74 Å^2
• 可自由旋转的化学键: 7