({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)(3-cyclopentylpropyl)methylamine

• ChemBase编号: 597579
• 分子式: C24H35ClN4O2
• 平均质量: 447.0133
• 单一同位素质量: 446.24485406
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(CCCC1CCCC1)C)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nc2n(c1CN(CCCC1CCCC1)C)cc(cc2)Cl
• InChI: InChI=1S/C24H35ClN4O2/c1-17-13-28(14-18(2)31-17)24(30)23-21(29-15-20(25)10-11-22(29)26-23)16-27(3)12-6-9-19-7-4-5-8-19/h10-11,15,17-19H,4-9,12-14,16H2,1-3H3/t17-,18+
• InChIKey: IAGDSDASXIPLFT-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)(3-cyclopentylpropyl)methylamine
• IUPAC传统名: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)(3-cyclopentylpropyl)methylamine
• 别名: N-[(6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)methyl]-3-cyclopentyl-N-methyl-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3284243
• LogD (pH = 7.4): 3.1022654
• Log P: 4.0043826
• 摩尔折射率: 125.9963 cm^3
• 极化性: 48.231613 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.92
• LOG S: -4.9
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7