2-(pyridin-2-ylmethyl)-9-[4-(pyrrolidin-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 596375
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCCN1CCCC1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1)CCCN1CCCC1
• InChI: InChI=1S/C23H34N4O2/c28-21(7-5-15-25-13-3-4-14-25)26-16-10-23(11-17-26)9-8-22(29)27(19-23)18-20-6-1-2-12-24-20/h1-2,6,12H,3-5,7-11,13-19H2
• InChIKey: JJVFUELWJVPXTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-ylmethyl)-9-[4-(pyrrolidin-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(pyridin-2-ylmethyl)-9-[4-(pyrrolidin-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(pyridin-2-ylmethyl)-9-(4-pyrrolidin-1-ylbutanoyl)-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): -2.6913168
• LogD (pH = 7.4): -1.3928887
• Log P: 0.7128496
• 摩尔折射率: 113.7793 cm^3
• 极化性: 44.332527 Å^3
• 极化表面积: 56.75 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: 1.15
• LOG S: -1.79
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6