4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 507366
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C12(N(CCN(C1)Cc1cnc(nc1)c1occc1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C20H27N5O2/c1-23-8-7-20(6-5-18(23)26)15-25(10-9-24(20)2)14-16-12-21-19(22-13-16)17-4-3-11-27-17/h3-4,11-13H,5-10,14-15H2,1-2H3
• InChIKey: SWJVOEHOTNEHKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-{[2-(2-furyl)pyrimidin-5-yl]methyl}-1,9-dimethyl-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): -2.4123733
• LogD (pH = 7.4): -0.6624281
• Log P: 0.6468982
• 摩尔折射率: 114.7279 cm^3
• 极化性: 40.59437 Å^3
• 极化表面积: 65.71 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: 6
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.35
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3