4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 605706
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CC2(OCC1)CNCCOC2
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C19H25N5O2/c1-14-3-4-16(15(2)22-14)17-5-6-21-18(23-17)24-8-10-26-19(12-24)11-20-7-9-25-13-19/h3-6,20H,7-13H2,1-2H3
• InChIKey: PTOMILYBHXUPOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.3954756
• LogD (pH = 7.4): -0.40064284
• Log P: 1.0968404
• 摩尔折射率: 99.3204 cm^3
• 极化性: 39.44416 Å^3
• 极化表面积: 72.4 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: 6
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.32
• 极化表面积: 72.4 Å^2
• 可自由旋转的化学键: 2