4-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 693708
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: N1(C(=O)c2cnc(nc2)c2sccc2)CC2(OCC1)CNCCOC2
• Canonical SMILES: O=C(c1cnc(nc1)c1cccs1)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C17H20N4O3S/c22-16(13-8-19-15(20-9-13)14-2-1-7-25-14)21-4-6-24-17(11-21)10-18-3-5-23-12-17/h1-2,7-9,18H,3-6,10-12H2
• InChIKey: DAXHTLBJXRRYHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-{[2-(2-thienyl)pyrimidin-5-yl]carbonyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9371839
• LogD (pH = 7.4): -1.3756421
• Log P: 0.16013512
• 摩尔折射率: 104.3283 cm^3
• 极化性: 36.557808 Å^3
• 极化表面积: 76.58 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: -0.67
• LOG S: -2.57
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 2