9-(cyclopropylmethyl)-4-(5,6-dimethylpyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 345920
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)CC2CC2)c(c(ncn1)C)C
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)c1ncnc(c1C)C
• InChI: InChI=1S/C20H31N5O/c1-15-16(2)21-14-22-19(15)25-11-10-23(3)20(13-25)7-6-18(26)24(9-8-20)12-17-4-5-17/h14,17H,4-13H2,1-3H3
• InChIKey: BXLUALYYUBPPFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-(5,6-dimethylpyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-(5,6-dimethylpyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-(5,6-dimethylpyrimidin-4-yl)-1-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): -1.285411
• LogD (pH = 7.4): 0.7431386
• Log P: 1.5407625
• 摩尔折射率: 104.7 cm^3
• 极化性: 39.534904 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: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.61
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3