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

• ChemBase编号: 683715
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c[nH]c3c1cccc3)CC2)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1c[nH]c2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C27H30N4O4/c1-35-24(32)19-30-25(33)27(31(26(30)34)14-11-20-7-3-2-4-8-20)12-15-29(16-13-27)18-21-17-28-23-10-6-5-9-22(21)23/h2-10,17,28H,11-16,18-19H2,1H3
• InChIKey: AINJWLAMOHCDDJ-UHFFFAOYSA-N

名称和登记号

名称

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

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): -0.56075114
• LogD (pH = 7.4): 0.95142543
• Log P: 2.7123318
• 摩尔折射率: 132.2508 cm^3
• 极化性: 52.311134 Å^3
• 极化表面积: 85.95 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: 5
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.28
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 7