[(3R,4R)-1-{imidazo[1,2-a]pyridine-2-carbonyl}-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 492923
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C20H29N5O2/c1-22-6-4-7-23(10-9-22)11-16-12-25(13-17(16)15-26)20(27)18-14-24-8-3-2-5-19(24)21-18/h2-3,5,8,14,16-17,26H,4,6-7,9-13,15H2,1H3/t16-,17-/m1/s1
• InChIKey: NNGACXJPPBNWBS-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{imidazo[1,2-a]pyridine-2-carbonyl}-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{imidazo[1,2-a]pyridine-2-carbonyl}-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2131815
• LogD (pH = 7.4): -2.6449099
• Log P: -0.5952826
• 摩尔折射率: 107.2225 cm^3
• 极化性: 40.445347 Å^3
• 极化表面积: 64.32 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: 1
• Log P: -0.94
• LOG S: -2.42
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4