methyl 5-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinoline-2-carbonyl]amino}-2-chlorobenzoate

• ChemBase编号: 494128
• 分子式: C18H23ClN2O4
• 平均质量: 366.83922
• 单一同位素质量: 366.13463491
• SMILES: C(=O)(N1C[C@H]2[C@](CC1)(O)CCCC2)Nc1cc(C(=O)OC)c(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(ccc1Cl)NC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C18H23ClN2O4/c1-25-16(22)14-10-13(5-6-15(14)19)20-17(23)21-9-8-18(24)7-3-2-4-12(18)11-21/h5-6,10,12,24H,2-4,7-9,11H2,1H3,(H,20,23)/t12-,18-/m0/s1
• InChIKey: HKMKNDBBVMUBNS-SGTLLEGYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinoline-2-carbonyl]amino}-2-chlorobenzoate
• IUPAC传统名: methyl 5-[(4aS,8aS)-4a-hydroxy-octahydroisoquinoline-2-carbonylamino]-2-chlorobenzoate
• 别名: methyl 2-chloro-5-({[(4aS*,8aS*)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 13.028599
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5136094
• LogD (pH = 7.4): 2.5136085
• Log P: 2.5136094
• 摩尔折射率: 96.3229 cm^3
• 极化性: 36.61602 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 2.92
• LOG S: -4.37
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3