2-cyclopentyl-9-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 845141
• 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)CN(Cc1ccncc1)C)CC2)C1CCCC1
• Canonical SMILES: CN(CC(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1)Cc1ccncc1
• InChI: InChI=1S/C23H34N4O2/c1-25(16-19-7-12-24-13-8-19)17-22(29)26-14-10-23(11-15-26)9-6-21(28)27(18-23)20-4-2-3-5-20/h7-8,12-13,20H,2-6,9-11,14-18H2,1H3
• InChIKey: UYKQTRUCJBQYTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[N-methyl-N-(pyridin-4-ylmethyl)glycyl]-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): -0.31690264
• LogD (pH = 7.4): 0.945643
• Log P: 1.0546082
• 摩尔折射率: 113.7193 cm^3
• 极化性: 44.33149 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: 2.0
• LOG S: -2.51
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5