2-[2,4-dioxo-1-(2-phenylethyl)-8-(quinolin-7-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

• ChemBase编号: 452552
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2ncccc2cc1)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc2c(c1)nccc2)CCc1ccccc1
• InChI: InChI=1S/C27H29N5O3/c28-24(33)19-31-25(34)27(32(26(31)35)14-10-20-5-2-1-3-6-20)11-15-30(16-12-27)18-21-8-9-22-7-4-13-29-23(22)17-21/h1-9,13,17H,10-12,14-16,18-19H2,(H2,28,33)
• InChIKey: ZGALPSABXVZFHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,4-dioxo-1-(2-phenylethyl)-8-(quinolin-7-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC传统名: 2-[2,4-dioxo-1-(2-phenylethyl)-8-(quinolin-7-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• 别名: 2-[2,4-dioxo-1-(2-phenylethyl)-8-(7-quinolinylmethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.759295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2371839
• LogD (pH = 7.4): 0.45604926
• Log P: 1.8183877
• 摩尔折射率: 132.1387 cm^3
• 极化性: 52.326145 Å^3
• 极化表面积: 99.84 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: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.61
• 极化表面积: 99.84 Å^2
• 可自由旋转的化学键: 7