2-(1H-indol-5-ylmethyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 491328
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2cc3c([nH]cc3)cc2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C18H23N3O/c1-20-9-2-6-18(17(20)22)7-10-21(13-18)12-14-3-4-16-15(11-14)5-8-19-16/h3-5,8,11,19H,2,6-7,9-10,12-13H2,1H3
• InChIKey: PNFAZRIHGYDEIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-5-ylmethyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1H-indol-5-ylmethyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(1H-indol-5-ylmethyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.408476
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4829731
• LogD (pH = 7.4): -0.48303944
• Log P: 1.9653137
• 摩尔折射率: 88.3001 cm^3
• 极化性: 35.250683 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.91
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2