9-(1-methylpiperidine-2-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 407788
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCc2ccncc2)CC1)C1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C23H34N4O2/c1-25-14-3-2-4-20(25)22(29)26-16-10-23(11-17-26)9-5-21(28)27(18-23)15-8-19-6-12-24-13-7-19/h6-7,12-13,20H,2-5,8-11,14-18H2,1H3
• InChIKey: MZJRRMUUQDESSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-methylpiperidine-2-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1-methylpiperidine-2-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-methylpiperidin-2-yl)carbonyl]-2-(2-pyridin-4-ylethyl)-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): -1.5002913
• LogD (pH = 7.4): 0.37437704
• Log P: 1.05089
• 摩尔折射率: 113.9484 cm^3
• 极化性: 44.333443 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -1.92
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4