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

• ChemBase编号: 409125
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)C1Cc2c(C1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C26H30N4O3/c27-23(31)18-29-24(32)26(30(25(29)33)13-10-19-6-2-1-3-7-19)11-14-28(15-12-26)22-16-20-8-4-5-9-21(20)17-22/h1-9,22H,10-18H2,(H2,27,31)
• InChIKey: SMPJJFHMMVKWRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[8-(2,3-dihydro-1H-inden-2-yl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC传统名: 2-[8-(2,3-dihydro-1H-inden-2-yl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• 别名: 2-[8-(2,3-dihydro-1H-inden-2-yl)-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: 15.683195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2905477
• LogD (pH = 7.4): 0.109501354
• Log P: 2.0490499
• 摩尔折射率: 125.9522 cm^3
• 极化性: 48.515915 Å^3
• 极化表面积: 86.95 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: 2.18
• LOG S: -3.78
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 6