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

• ChemBase编号: 509541
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1cc(ncc1)OC)CCC2)C1CCCC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-27-18-13-16(8-11-22-18)20(26)23-12-4-9-21(14-23)10-7-19(25)24(15-21)17-5-2-3-6-17/h8,11,13,17H,2-7,9-10,12,14-15H2,1H3
• InChIKey: FHDXHCQFOGDYJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-(2-methoxypyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-(2-methoxypyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-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): 1.8854785
• LogD (pH = 7.4): 1.8855044
• Log P: 1.8855047
• 摩尔折射率: 102.9709 cm^3
• 极化性: 39.606243 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: 2.25
• LOG S: -3.83
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3