4-[2-(1H-indol-3-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 418645
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)Cc2c[nH]c3c2cccc3)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H26N4O2/c1-23-10-11-24(14-20(23)7-6-18(25)21-9-8-20)19(26)12-15-13-22-17-5-3-2-4-16(15)17/h2-5,13,22H,6-12,14H2,1H3,(H,21,25)
• InChIKey: JAFUVMQFDJVRPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-indol-3-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[2-(1H-indol-3-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(1H-indol-3-ylacetyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.6412325
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.979233
• LogD (pH = 7.4): -0.21488309
• Log P: 0.48964646
• 摩尔折射率: 100.8319 cm^3
• 极化性: 40.114414 Å^3
• 极化表面积: 68.44 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: 2
• Log P: 0.56
• LOG S: -2.26
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 2