2-(3-hydroxypropyl)-9-(1H-indol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 743109
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc3c([nH]cc3)cc1)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2ccc3c(c2)cc[nH]3)CCC1=O
• InChI: InChI=1S/C21H29N3O2/c25-13-1-10-24-16-21(6-4-20(24)26)7-11-23(12-8-21)15-17-2-3-19-18(14-17)5-9-22-19/h2-3,5,9,14,22,25H,1,4,6-8,10-13,15-16H2
• InChIKey: OZQMQWUCOMXHOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-(1H-indol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-(1H-indol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-(1H-indol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.807292
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0167425
• LogD (pH = 7.4): -0.52070236
• Log P: 1.2678057
• 摩尔折射率: 104.007 cm^3
• 极化性: 41.37829 Å^3
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.04
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 5