2-[3-(1H-indol-3-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 588705
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CCc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H25N3O2/c1-22-11-4-9-20(19(22)25)10-12-23(14-20)18(24)8-7-15-13-21-17-6-3-2-5-16(15)17/h2-3,5-6,13,21H,4,7-12,14H2,1H3
• InChIKey: CAPXUMWVIDTNFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-indol-3-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[3-(1H-indol-3-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[3-(1H-indol-3-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.746643
• LogD (pH = 7.4): 1.7466433
• Log P: 1.7466433
• 摩尔折射率: 97.2816 cm^3
• 极化性: 38.589897 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.33
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3