1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 442945
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: C12(N(CCCN(C(=O)CCc3cnccc3)C1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)CCc1cccnc1
• InChI: InChI=1S/C19H30N4O/c1-21-13-8-19(9-14-21)16-23(12-4-11-22(19)2)18(24)7-6-17-5-3-10-20-15-17/h3,5,10,15H,4,6-9,11-14,16H2,1-2H3
• InChIKey: XEEDXKXBZMPBJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-3-(pyridin-3-yl)propan-1-one
• 别名: 3,7-dimethyl-11-(3-pyridin-3-ylpropanoyl)-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.4191413
• LogD (pH = 7.4): -1.6815037
• Log P: 0.335954
• 摩尔折射率: 97.6815 cm^3
• 极化性: 38.01761 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -1.75
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3