3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-3-yl]-N-(cyclohexylmethyl)propanamide

• ChemBase编号: 776783
• 分子式: C33H46ClN3O3
• 平均质量: 568.18964
• 单一同位素质量: 567.32277003
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(Cl)ccc2)CCC(=O)NCC2CCCCC2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)[C@@H]1CCN(C[C@@H]1CCC(=O)NCC1CCCCC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C33H46ClN3O3/c1-39-31-18-26-13-16-37(23-28(26)19-32(31)40-2)30-14-15-36(21-25-9-6-10-29(34)17-25)22-27(30)11-12-33(38)35-20-24-7-4-3-5-8-24/h6,9-10,17-19,24,27,30H,3-5,7-8,11-16,20-23H2,1-2H3,(H,35,38)/t27-,30+/m0/s1
• InChIKey: NOHAXFYZRGOXIO-BHBYDHKZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-3-yl]-N-(cyclohexylmethyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-N-(cyclohexylmethyl)propanamide
• 别名: 3-[(3S*,4R*)-1-(3-chlorobenzyl)-4-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-3-piperidinyl]-N-(cyclohexylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.565285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4483236
• LogD (pH = 7.4): 4.009863
• Log P: 5.573748
• 摩尔折射率: 163.4529 cm^3
• 极化性: 63.802284 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.78
• LOG S: -6.42
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8