9-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 744186
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N1CCC3(CC1)NCCNC3=O)c([nH]2)C
• InChI: InChI=1S/C21H28N4O2/c1-13-10-14(2)19-17(11-13)16(15(3)24-19)12-18(26)25-8-4-21(5-9-25)20(27)22-6-7-23-21/h10-11,23-24H,4-9,12H2,1-3H3,(H,22,27)
• InChIKey: NIRNFGCVFDKWMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.082461
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.5202516
• LogD (pH = 7.4): 0.96111727
• Log P: 1.1716669
• 摩尔折射率: 106.3305 cm^3
• 极化性: 41.720234 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.44
• LOG S: -3.12
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 2