4-(1H-indole-5-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 706963
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H26N4O/c1-21-9-6-19(7-10-21)14-23(12-11-22(19)2)18(24)16-3-4-17-15(13-16)5-8-20-17/h3-5,8,13,20H,6-7,9-12,14H2,1-2H3
• InChIKey: DGYUWQBUYWWVEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indole-5-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-(1H-indole-5-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-(1H-indol-5-ylcarbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 15.91551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6401708
• LogD (pH = 7.4): -0.42974192
• Log P: 1.1676947
• 摩尔折射率: 97.4071 cm^3
• 极化性: 38.399467 Å^3
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.63
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 1