2-cyclopentyl-9-[3-(pyridin-3-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 780044
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1(C(=O)CCC2(C1)CCN(CC2)CCCc1cnccc1)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)CCCc1cccnc1
• InChI: InChI=1S/C22H33N3O/c26-21-9-10-22(18-25(21)20-7-1-2-8-20)11-15-24(16-12-22)14-4-6-19-5-3-13-23-17-19/h3,5,13,17,20H,1-2,4,6-12,14-16,18H2
• InChIKey: IOEFNFUNLHWPDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[3-(pyridin-3-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[3-(pyridin-3-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-(3-pyridin-3-ylpropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8296838
• LogD (pH = 7.4): 0.70686585
• Log P: 2.6694453
• 摩尔折射率: 105.3751 cm^3
• 极化性: 41.21498 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.08
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5