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

• ChemBase编号: 480117
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)Cc1c[nH]c3c1cccc3)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCNC2=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H24N4O2/c1-22-11-8-20-18(25)19(22)6-9-23(10-7-19)17(24)12-14-13-21-16-5-3-2-4-15(14)16/h2-5,13,21H,6-12H2,1H3,(H,20,25)
• InChIKey: QGNPVEFUNNEUMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.193541
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.945864
• LogD (pH = 7.4): 0.24003977
• Log P: 0.3283107
• 摩尔折射率: 96.3931 cm^3
• 极化性: 38.27106 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: 0.45
• LOG S: -2.07
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 2