2-{3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 779024
• 分子式: C24H25ClN4O
• 平均质量: 420.9345
• 单一同位素质量: 420.17168912
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1[C@@H]2C[C@@H](C1)CC2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Clc1ccc2n(c1)c(CN1C[C@@H]3C[C@@H]1CC3)c(n2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H25ClN4O/c25-19-6-8-22-26-23(24(30)27-10-9-17-3-1-2-4-18(17)13-27)21(29(22)14-19)15-28-12-16-5-7-20(28)11-16/h1-4,6,8,14,16,20H,5,7,9-13,15H2/t16-,20-/m0/s1
• InChIKey: PIYNKZYWMIROEZ-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-({3-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylmethyl]-6-chloroimidazo[1,2-a]pyridin-2-yl}carbonyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.540695
• LogD (pH = 7.4): 3.153102
• Log P: 3.4747696
• 摩尔折射率: 120.1356 cm^3
• 极化性: 45.342083 Å^3
• 极化表面积: 40.85 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: 0
• Log P: 3.99
• LOG S: -5.67
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3