1-{3-oxo-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 633210
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3ccncc3)CC2)(CC1)C(=O)N
• Canonical SMILES: O=C1CCC2(CN1CCc1ccncc1)CCN(CC2)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C21H28N4O3/c22-18(27)21(6-7-21)19(28)24-13-8-20(9-14-24)5-1-17(26)25(15-20)12-4-16-2-10-23-11-3-16/h2-3,10-11H,1,4-9,12-15H2,(H2,22,27)
• InChIKey: XNSZDZUJFKYQKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-oxo-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{3-oxo-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-{[3-oxo-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undec-9-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.014437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2986631
• LogD (pH = 7.4): -0.18410662
• Log P: -0.18237045
• 摩尔折射率: 104.0717 cm^3
• 极化性: 40.361015 Å^3
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.84
• LOG S: -1.3
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 5