2-cyclopropyl-8-(2-methoxypyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 785379
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1cc(ncc1)OC)CCC2)C1CC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C19H25N3O3/c1-25-16-11-14(6-9-20-16)18(24)21-10-2-7-19(12-21)8-5-17(23)22(13-19)15-3-4-15/h6,9,11,15H,2-5,7-8,10,12-13H2,1H3
• InChIKey: GVTIFAKAGGCHHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-(2-methoxypyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-(2-methoxypyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-(2-methoxyisonicotinoyl)-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): 0.9963417
• LogD (pH = 7.4): 0.9963671
• Log P: 0.9963674
• 摩尔折射率: 93.7689 cm^3
• 极化性: 35.93407 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.66
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3