N-ethyl-3-{9-oxo-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-2-yl}propanamide

• ChemBase编号: 575023
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CCC2(C1)CN(CCC(=O)NCC)CCC2)CCc1ncccc1
• Canonical SMILES: CCNC(=O)CCN1CCCC2(C1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C21H32N4O2/c1-2-22-19(26)9-14-24-13-5-10-21(16-24)11-7-20(27)25(17-21)15-8-18-6-3-4-12-23-18/h3-4,6,12H,2,5,7-11,13-17H2,1H3,(H,22,26)
• InChIKey: SDSGSMMTZVJIKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-{9-oxo-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-2-yl}propanamide
• IUPAC传统名: N-ethyl-3-{9-oxo-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-2-yl}propanamide
• 别名: N-ethyl-3-{9-oxo-8-[2-(2-pyridinyl)ethyl]-2,8-diazaspiro[5.5]undec-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.9353075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7841468
• LogD (pH = 7.4): -1.244819
• Log P: 0.544443
• 摩尔折射率: 105.8806 cm^3
• 极化性: 41.379665 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.4
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7