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

• ChemBase编号: 861354
• 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)CCc2cnccc2)CC1)C1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C23H34N4O2/c1-25-13-3-2-6-20(25)22(29)26-15-10-23(11-16-26)9-7-21(28)27(18-23)14-8-19-5-4-12-24-17-19/h4-5,12,17,20H,2-3,6-11,13-16,18H2,1H3
• InChIKey: XFRMDQNFJMVQCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-methylpiperidine-2-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1-methylpiperidine-2-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-methylpiperidin-2-yl)carbonyl]-2-(2-pyridin-3-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): -1.4748794
• LogD (pH = 7.4): 0.37480786
• Log P: 1.05089
• 摩尔折射率: 113.9484 cm^3
• 极化性: 44.333603 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