8-(2,3-dimethyl-1H-indole-7-carbonyl)-1-methoxy-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 579495
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CCC2(N(C(=O)CC2)OC)CC1)C)C
• Canonical SMILES: CON1C(=O)CCC21CCN(CC2)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C20H25N3O3/c1-13-14(2)21-18-15(13)5-4-6-16(18)19(25)22-11-9-20(10-12-22)8-7-17(24)23(20)26-3/h4-6,21H,7-12H2,1-3H3
• InChIKey: XZVXEJXYOPWVTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dimethyl-1H-indole-7-carbonyl)-1-methoxy-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2,3-dimethyl-1H-indole-7-carbonyl)-1-methoxy-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-1-methoxy-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 16.085075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6385579
• LogD (pH = 7.4): 1.638558
• Log P: 1.638558
• 摩尔折射率: 100.0646 cm^3
• 极化性: 38.908806 Å^3
• 极化表面积: 65.64 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: 1
• Log P: 0.76
• LOG S: -2.44
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2