(1R)-1-{4-[(9aR)-octahydro-1H-pyrido[1,2-a]piperazin-2-yl]phenyl}-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol

• ChemBase编号: 3449
• 分子式: C29H33N3O
• 平均质量: 439.59182
• 单一同位素质量: 439.26236269
• SMILES: Oc1ccc2[C@H](N(CCc2c1)c1ccccc1)c1ccc(cc1)N1CCN2CCCC[C@@H]2C1
• Canonical SMILES: Oc1ccc2c(c1)CCN([C@@H]2c1ccc(cc1)N1CCN2[C@@H](C1)CCCC2)c1ccccc1
• InChI: InChI=1S/C29H33N3O/c33-27-13-14-28-23(20-27)15-17-32(25-6-2-1-3-7-25)29(28)22-9-11-24(12-10-22)31-19-18-30-16-5-4-8-26(30)21-31/h1-3,6-7,9-14,20,26,29,33H,4-5,8,15-19,21H2/t26-,29-/m1/s1
• InChIKey: ZGHFWBDHZZKWSI-GGXMVOPNSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-1-{4-[(9aR)-octahydro-1H-pyrido[1,2-a]piperazin-2-yl]phenyl}-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol
• IUPAC传统名: (1R)-1-{4-[(9aR)-octahydropyrido[1,2-a]piperazin-2-yl]phenyl}-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol
• 别名: 1-[4-(Octahydro-Pyrido[1,2-a]Pyrazin-2-Yl)-Phenyl]-2-Phenyl-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol

登记号

• PubChem SID: 160966888; 46507283
• PubChem CID: 46936793

理论计算性质

JChem

• Acid pKa: 9.581988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3561335
• LogD (pH = 7.4): 5.112116
• Log P: 5.9796624
• 摩尔折射率: 136.9634 cm^3
• 极化性: 51.96061 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.82
• LOG S: -4.21
• 溶解度: 2.69e-02 g/l

详细说明

DrugBank - DB03802

Drug information: experimental