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

• ChemBase编号: 599127
• 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)C(N1CCCC1)CC)CC2)Cc1ncccc1
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1)N1CCCC1
• InChI: InChI=1S/C23H34N4O2/c1-2-20(25-13-5-6-14-25)22(29)26-15-10-23(11-16-26)9-8-21(28)27(18-23)17-19-7-3-4-12-24-19/h3-4,7,12,20H,2,5-6,8-11,13-18H2,1H3
• InChIKey: LGQDXEOMSZAHFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-ylmethyl)-9-[2-(pyrrolidin-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(pyridin-2-ylmethyl)-9-[2-(pyrrolidin-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(pyridin-2-ylmethyl)-9-(2-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): -1.7423877
• LogD (pH = 7.4): -0.010661008
• Log P: 1.2784623
• 摩尔折射率: 113.3428 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.21
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5