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

• ChemBase编号: 749881
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1cc(N)ccn1)CCC2)C1CCCC1
• Canonical SMILES: Nc1ccnc(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C20H28N4O2/c21-15-7-10-22-17(12-15)19(26)23-11-3-8-20(13-23)9-6-18(25)24(14-20)16-4-1-2-5-16/h7,10,12,16H,1-6,8-9,11,13-14H2,(H2,21,22)
• InChIKey: CPCKUYZXOMNGRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-aminopyridine-2-carbonyl)-2-cyclopentyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(4-aminopyridine-2-carbonyl)-2-cyclopentyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(4-amino-2-pyridinyl)carbonyl]-2-cyclopentyl-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91213936
• LogD (pH = 7.4): 1.0043199
• Log P: 1.0056429
• 摩尔折射率: 100.5226 cm^3
• 极化性: 38.221306 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.84
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 2