(1R,5S)-6-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 863110
• 分子式: C26H37N5O
• 平均质量: 435.60488
• 单一同位素质量: 435.29981083
• SMILES: c1(c(n2c(n1)cccc2)CN1[C@@H]2C[C@H](C1)CCC2)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1C[C@H]3C[C@@H]1CCC3)cccc2)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C26H37N5O/c32-26(29-15-13-28(14-16-29)21-8-2-1-3-9-21)25-23(31-12-5-4-11-24(31)27-25)19-30-18-20-7-6-10-22(30)17-20/h4-5,11-12,20-22H,1-3,6-10,13-19H2/t20-,22+/m1/s1
• InChIKey: KQMAYEODCYJXFK-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-6-azabicyclo[3.2.1]octane
• 别名: 3-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylmethyl]-2-[(4-cyclohexyl-1-piperazinyl)carbonyl]imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1697426
• LogD (pH = 7.4): 1.2912612
• Log P: 3.197322
• 摩尔折射率: 129.0739 cm^3
• 极化性: 49.41218 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.9
• LOG S: -3.13
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 4