8-(4-methylpent-3-en-1-yl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 452131
• 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)CN(CCC=C(C)C)CCC2)CCc1ncccc1
• Canonical SMILES: CC(=CCCN1CCCC2(C1)CCC(=O)N(C2)CCc1ccccn1)C
• InChI: InChI=1S/C22H33N3O/c1-19(2)7-5-14-24-15-6-11-22(17-24)12-9-21(26)25(18-22)16-10-20-8-3-4-13-23-20/h3-4,7-8,13H,5-6,9-12,14-18H2,1-2H3
• InChIKey: FYHRMXXDYWTPQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methylpent-3-en-1-yl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(4-methylpent-3-en-1-yl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(4-methyl-3-penten-1-yl)-2-[2-(2-pyridinyl)ethyl]-2,8-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): -0.74120927
• LogD (pH = 7.4): 0.5273052
• Log P: 2.705813
• 摩尔折射率: 107.5023 cm^3
• 极化性: 41.787735 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.06
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6