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

• ChemBase编号: 593705
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2cc3c(n2C)cccc3)CCC1=O
• InChI: InChI=1S/C22H31N3O2/c1-23-19(15-18-5-2-3-6-20(18)23)16-24-12-9-22(10-13-24)8-7-21(27)25(17-22)11-4-14-26/h2-3,5-6,15,26H,4,7-14,16-17H2,1H3
• InChIKey: NMNCXNFBXUJECD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7339183
• LogD (pH = 7.4): -0.09517699
• Log P: 1.4114828
• 摩尔折射率: 108.7812 cm^3
• 极化性: 43.141983 Å^3
• 极化表面积: 48.71 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: 1.86
• LOG S: -3.48
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 5