2-cyclopropyl-8-(1H-indol-5-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 448209
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc3c([nH]cc3)cc1)CCC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H27N3O/c25-20-6-9-21(15-24(20)18-3-4-18)8-1-11-23(14-21)13-16-2-5-19-17(12-16)7-10-22-19/h2,5,7,10,12,18,22H,1,3-4,6,8-9,11,13-15H2
• InChIKey: CLQJLCIODHGLAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-(1H-indol-5-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-(1H-indol-5-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-(1H-indol-5-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-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): -0.68689764
• LogD (pH = 7.4): 0.9014295
• Log P: 2.51942
• 摩尔折射率: 99.9065 cm^3
• 极化性: 40.050407 Å^3
• 极化表面积: 39.34 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: 2.37
• LOG S: -3.69
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3