1,9-dimethyl-4-[2-(pyridin-3-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 530734
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)Cc2cnccc2)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)Cc1cccnc1
• InChI: InChI=1S/C18H26N4O2/c1-20-9-7-18(6-5-16(20)23)14-22(11-10-21(18)2)17(24)12-15-4-3-8-19-13-15/h3-4,8,13H,5-7,9-12,14H2,1-2H3
• InChIKey: LWTRNYWUBKEGQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[2-(pyridin-3-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-[2-(pyridin-3-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-(3-pyridinylacetyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9661658
• LogD (pH = 7.4): -1.1611143
• Log P: -0.60311186
• 摩尔折射率: 92.4852 cm^3
• 极化性: 35.85823 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.19
• LOG S: -1.78
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2