2-[3-(1H-imidazol-1-yl)propyl]-9-[2-(pyrrolidin-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 864529
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCn2cncc2)CC1)C(N1CCCC1)C
• Canonical SMILES: CC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCCn1ccnc1)N1CCCC1
• InChI: InChI=1S/C22H35N5O2/c1-19(25-11-2-3-12-25)21(29)26-14-7-22(8-15-26)6-5-20(28)27(17-22)13-4-10-24-16-9-23-18-24/h9,16,18-19H,2-8,10-15,17H2,1H3
• InChIKey: QSWIMBWSRLYZGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-imidazol-1-yl)propyl]-9-[2-(pyrrolidin-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[3-(imidazol-1-yl)propyl]-9-[2-(pyrrolidin-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[3-(1H-imidazol-1-yl)propyl]-9-(2-pyrrolidin-1-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1710386
• LogD (pH = 7.4): -0.93968683
• Log P: 0.134554
• 摩尔折射率: 113.6912 cm^3
• 极化性: 43.89645 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -3.03
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6