9-[2-(diethylamino)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 540564
• 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)CCN(C(=O)CN(CC)CC)CC2)Cc1ccncc1
• Canonical SMILES: CCN(CC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)CC
• InChI: InChI=1S/C21H32N4O2/c1-3-23(4-2)16-20(27)24-13-9-21(10-14-24)8-5-19(26)25(17-21)15-18-6-11-22-12-7-18/h6-7,11-12H,3-5,8-10,13-17H2,1-2H3
• InChIKey: XDQBJJNVHPETOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(diethylamino)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(diethylamino)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(N,N-diethylglycyl)-2-(pyridin-4-ylmethyl)-2,9-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): -2.207274
• LogD (pH = 7.4): -0.33070475
• Log P: 0.41352224
• 摩尔折射率: 106.8033 cm^3
• 极化性: 41.37699 Å^3
• 极化表面积: 56.75 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: 1.13
• LOG S: -1.58
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6