2-[2-(dimethylamino)ethyl]-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 541878
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(=O)CCC2(C1)CN(CCc1ncccc1)CCC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)CCc2ccccn2)CCC1=O)C
• InChI: InChI=1S/C20H32N4O/c1-22(2)14-15-24-17-20(10-7-19(24)25)9-5-12-23(16-20)13-8-18-6-3-4-11-21-18/h3-4,6,11H,5,7-10,12-17H2,1-2H3
• InChIKey: QDQFYPBQXNNVBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-[2-(2-pyridinyl)ethyl]-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): -4.8627186
• LogD (pH = 7.4): -1.4213551
• Log P: 1.0745502
• 摩尔折射率: 101.6482 cm^3
• 极化性: 39.784996 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -1.49
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6