2-cyclopropyl-8-(2-ethoxypyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 718169
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1c(nccc1)OCC)CCC2)C1CC1
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H27N3O3/c1-2-26-18-16(5-3-11-21-18)19(25)22-12-4-9-20(13-22)10-8-17(24)23(14-20)15-6-7-15/h3,5,11,15H,2,4,6-10,12-14H2,1H3
• InChIKey: SDLMYACYRXLLRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-(2-ethoxypyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-(2-ethoxypyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[(2-ethoxy-3-pyridinyl)carbonyl]-2,8-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): 1.3531158
• LogD (pH = 7.4): 1.3531746
• Log P: 1.3531754
• 摩尔折射率: 98.5175 cm^3
• 极化性: 37.77207 Å^3
• 极化表面积: 62.74 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: 1.45
• LOG S: -3.04
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4