1,9-dimethyl-4-[(2-phenylpyrimidin-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 422309
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: C12(N(CCN(C1)Cc1cnc(nc1)c1ccccc1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C22H29N5O/c1-25-11-10-22(9-8-20(25)28)17-27(13-12-26(22)2)16-18-14-23-21(24-15-18)19-6-4-3-5-7-19/h3-7,14-15H,8-13,16-17H2,1-2H3
• InChIKey: XRDSTIOPENYEMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[(2-phenylpyrimidin-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-[(2-phenylpyrimidin-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[(2-phenylpyrimidin-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4893243
• LogD (pH = 7.4): 0.25444648
• Log P: 1.5913022
• 摩尔折射率: 122.337 cm^3
• 极化性: 43.726883 Å^3
• 极化表面积: 52.57 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: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.15
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3