(1S,4S)-2-{4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl}-5-methyl-2,5-diazabicyclo[2.2.1]heptane

• ChemBase编号: 520722
• 分子式: C21H26ClN5
• 平均质量: 383.91764
• 单一同位素质量: 383.18767354
• SMILES: N1(c2nc(C3(c4c(Cl)cccc4)CCNCC3)ccn2)[C@H]2C[C@H](N(C2)C)C1
• Canonical SMILES: CN1C[C@@H]2C[C@H]1CN2c1nccc(n1)C1(CCNCC1)c1ccccc1Cl
• InChI: InChI=1S/C21H26ClN5/c1-26-13-16-12-15(26)14-27(16)20-24-9-6-19(25-20)21(7-10-23-11-8-21)17-4-2-3-5-18(17)22/h2-6,9,15-16,23H,7-8,10-14H2,1H3/t15-,16-/m0/s1
• InChIKey: XLDNUETXCXEEFZ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl}-5-methyl-2,5-diazabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl}-5-methyl-2,5-diazabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-{4-[4-(2-chlorophenyl)-4-piperidinyl]-2-pyrimidinyl}-5-methyl-2,5-diazabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0598705
• LogD (pH = 7.4): 0.4107784
• Log P: 3.220465
• 摩尔折射率: 120.3021 cm^3
• 极化性: 42.177757 Å^3
• 极化表面积: 44.29 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: 1
• Log P: 2.95
• LOG S: -3.51
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 3