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

• ChemBase编号: 474080
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CN(C)C)CC2)Cc1ccncc1
• Canonical SMILES: CN(CC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)C
• InChI: InChI=1S/C19H28N4O2/c1-21(2)14-18(25)22-11-7-19(8-12-22)6-3-17(24)23(15-19)13-16-4-9-20-10-5-16/h4-5,9-10H,3,6-8,11-15H2,1-2H3
• InChIKey: PJJJRLGEVKPYFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(dimethylamino)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(dimethylamino)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(N,N-dimethylglycyl)-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): -2.4000816
• LogD (pH = 7.4): -0.6551765
• Log P: -0.30009368
• 摩尔折射率: 97.3061 cm^3
• 极化性: 37.69644 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.07
• LOG S: -1.78
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4