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

• ChemBase编号: 576311
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CCC2(C1)CN(CC(=O)N(C)C)CCC2)CCc1ncccc1
• Canonical SMILES: O=C(N(C)C)CN1CCCC2(C1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C20H30N4O2/c1-22(2)19(26)14-23-12-5-9-20(15-23)10-7-18(25)24(16-20)13-8-17-6-3-4-11-21-17/h3-4,6,11H,5,7-10,12-16H2,1-2H3
• InChIKey: HUKINWSZRFVJHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1045563
• LogD (pH = 7.4): -0.34086388
• Log P: 0.1742984
• 摩尔折射率: 101.3293 cm^3
• 极化性: 39.53911 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 0.53
• LOG S: -0.97
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5