(4aS,8aS)-4a-hydroxy-N-[2-(piperidin-1-ylmethyl)phenyl]-decahydroisoquinoline-2-carboxamide

• ChemBase编号: 830628
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(N1C[C@H]2[C@](CC1)(O)CCCC2)Nc1c(CN2CCCCC2)cccc1
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Nc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C22H33N3O2/c26-21(25-15-12-22(27)11-5-4-9-19(22)17-25)23-20-10-3-2-8-18(20)16-24-13-6-1-7-14-24/h2-3,8,10,19,27H,1,4-7,9,11-17H2,(H,23,26)/t19-,22-/m0/s1
• InChIKey: HENRDTNTAAASIL-UGKGYDQZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-4a-hydroxy-N-[2-(piperidin-1-ylmethyl)phenyl]-decahydroisoquinoline-2-carboxamide
• IUPAC传统名: (4aS,8aS)-4a-hydroxy-N-[2-(piperidin-1-ylmethyl)phenyl]-octahydroisoquinoline-2-carboxamide
• 别名: (4aS*,8aS*)-4a-hydroxy-N-[2-(piperidin-1-ylmethyl)phenyl]octahydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.94441
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.09978547
• LogD (pH = 7.4): 1.664462
• Log P: 2.6978507
• 摩尔折射率: 110.1775 cm^3
• 极化性: 42.080482 Å^3
• 极化表面积: 55.81 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: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.07
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3