8-(1H-indol-2-ylmethyl)-1-(2-phenylethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 552491
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CCc1ccccc1)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c([nH]1)cccc2)CCc1ccccc1)C
• InChI: InChI=1S/C27H32N4O2/c1-20(2)31-25(32)27(30(26(31)33)15-12-21-8-4-3-5-9-21)13-16-29(17-14-27)19-23-18-22-10-6-7-11-24(22)28-23/h3-11,18,20,28H,12-17,19H2,1-2H3
• InChIKey: RVWBLGXHAZXMLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-indol-2-ylmethyl)-1-(2-phenylethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1H-indol-2-ylmethyl)-3-isopropyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1H-indol-2-ylmethyl)-3-isopropyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.660733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9740647
• LogD (pH = 7.4): 2.7369585
• Log P: 3.7818384
• 摩尔折射率: 130.442 cm^3
• 极化性: 51.573997 Å^3
• 极化表面积: 59.65 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: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -6.24
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 5