(1R,5S)-3-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octane

• ChemBase编号: 315121
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1C[C@@H]2N[C@H](C1)CC2
• Canonical SMILES: c1ccc(cc1)c1nc(N2C[C@@H]3CC[C@H](C2)N3)c2c(n1)CNCC2
• InChI: InChI=1S/C19H23N5/c1-2-4-13(5-3-1)18-22-17-10-20-9-8-16(17)19(23-18)24-11-14-6-7-15(12-24)21-14/h1-5,14-15,20-21H,6-12H2/t14-,15+
• InChIKey: XINJUBVWMIISGX-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-3-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octane
• 别名: 4-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-yl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9995337
• LogD (pH = 7.4): -0.2516096
• Log P: 2.857745
• 摩尔折射率: 106.5477 cm^3
• 极化性: 37.327736 Å^3
• 极化表面积: 53.08 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: 4
• 质子供体: 2
• Log P: 0.81
• LOG S: -1.23
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 2