2-{3-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-ylmethyl]-6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 637084
• 分子式: C25H27ClN4O
• 平均质量: 434.96108
• 单一同位素质量: 434.18733918
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1[C@@H]2C[C@H](C1)CCC2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Clc1ccc2n(c1)c(CN1C[C@H]3C[C@@H]1CCC3)c(n2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H27ClN4O/c26-20-8-9-23-27-24(25(31)28-11-10-18-5-1-2-6-19(18)14-28)22(30(23)15-20)16-29-13-17-4-3-7-21(29)12-17/h1-2,5-6,8-9,15,17,21H,3-4,7,10-14,16H2/t17-,21+/m1/s1
• InChIKey: VELGNUGOMLTQPJ-UTKZUKDTSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-ylmethyl]-6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{3-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-ylmethyl]-6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-({3-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-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): 1.5451549
• LogD (pH = 7.4): 3.2960942
• Log P: 3.9193382
• 摩尔折射率: 124.7366 cm^3
• 极化性: 47.182823 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: 4.55
• LOG S: -4.92
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3