(2S)-1-{[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 608301
• 分子式: C23H24ClN5O2
• 平均质量: 437.92196
• 单一同位素质量: 437.16185271
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1[C@H](C(=O)N)CCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H24ClN5O2/c24-17-7-8-20-26-21(23(31)28-11-9-15-4-1-2-5-16(15)12-28)19(29(20)13-17)14-27-10-3-6-18(27)22(25)30/h1-2,4-5,7-8,13,18H,3,6,9-12,14H2,(H2,25,30)/t18-/m0/s1
• InChIKey: HPWYLAMWKCTXEA-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-{[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.916784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.535601
• LogD (pH = 7.4): 1.95296
• Log P: 1.9619908
• 摩尔折射率: 120.7765 cm^3
• 极化性: 45.45961 Å^3
• 极化表面积: 83.94 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: 2.51
• LOG S: -3.33
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 4