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

• ChemBase编号: 602269
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)C)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c([nH]1)cccc2)C)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)24-18(25)20(22(3)19(24)26)8-10-23(11-9-20)13-16-12-15-6-4-5-7-17(15)21-16/h4-7,12,14,21H,8-11,13H2,1-3H3
• InChIKey: QSYUVAMAFLVFDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-indol-2-ylmethyl)-1-methyl-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-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1H-indol-2-ylmethyl)-3-isopropyl-1-methyl-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): -1.0728031
• LogD (pH = 7.4): 0.68486273
• Log P: 1.7687042
• 摩尔折射率: 101.0744 cm^3
• 极化性: 40.113953 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.99
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 2