(1R,3s,6r,8S)-4-[6-(piperidin-4-yl)pyrimidin-4-yl]-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase编号: 754605
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: N1(c2cc(ncn2)C2CCNCC2)[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: N1CCC(CC1)c1ncnc(c1)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C19H28N4/c1-3-20-4-2-16(1)18-10-19(22-12-21-18)23-11-15-6-13-5-14(7-15)9-17(23)8-13/h10,12-17,20H,1-9,11H2/t13-,14+,15+,17-
• InChIKey: ZSIJXRRTXJSNJW-IUGPZWINSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3s,6r,8S)-4-[6-(piperidin-4-yl)pyrimidin-4-yl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC传统名: (1R,3s,6r,8S)-4-[6-(piperidin-4-yl)pyrimidin-4-yl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• 别名: (1R*,3s,6r,8S*)-4-(6-piperidin-4-ylpyrimidin-4-yl)-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43722928
• LogD (pH = 7.4): 0.31792176
• Log P: 2.7882078
• 摩尔折射率: 93.5367 cm^3
• 极化性: 35.831963 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -2.86
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2