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

• ChemBase编号: 333677
• 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)CN(Cc1cc3c([nH]cc3)cc1)CCC2)CCOC
• Canonical SMILES: COCCN1CC2(CCCN(C2)Cc2ccc3c(c2)cc[nH]3)CCC1=O
• InChI: InChI=1S/C21H29N3O2/c1-26-12-11-24-16-21(8-5-20(24)25)7-2-10-23(15-21)14-17-3-4-19-18(13-17)6-9-22-19/h3-4,6,9,13,22H,2,5,7-8,10-12,14-16H2,1H3
• InChIKey: ISMGSMWUSRXNNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-indol-5-ylmethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(1H-indol-5-ylmethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(1H-indol-5-ylmethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.408476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2257751
• LogD (pH = 7.4): 0.3356721
• Log P: 2.0068798
• 摩尔折射率: 103.7388 cm^3
• 极化性: 41.4526 Å^3
• 极化表面积: 48.57 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: 1
• Log P: 2.01
• LOG S: -3.51
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5