(4aS,8aS)-4a-hydroxy-N-{2-[2-(pyridin-2-yl)ethyl]phenyl}-decahydroisoquinoline-2-carboxamide

• ChemBase编号: 382070
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N1C[C@H]2[C@](CC1)(O)CCCC2)Nc1c(CCc2ncccc2)cccc1
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Nc1ccccc1CCc1ccccn1
• InChI: InChI=1S/C23H29N3O2/c27-22(26-16-14-23(28)13-5-3-8-19(23)17-26)25-21-10-2-1-7-18(21)11-12-20-9-4-6-15-24-20/h1-2,4,6-7,9-10,15,19,28H,3,5,8,11-14,16-17H2,(H,25,27)/t19-,23-/m0/s1
• InChIKey: UIYXYMJVAALNDC-CVDCTZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-4a-hydroxy-N-{2-[2-(pyridin-2-yl)ethyl]phenyl}-decahydroisoquinoline-2-carboxamide
• IUPAC传统名: (4aS,8aS)-4a-hydroxy-N-{2-[2-(pyridin-2-yl)ethyl]phenyl}-octahydroisoquinoline-2-carboxamide
• 别名: (4aS*,8aS*)-4a-hydroxy-N-[2-(2-pyridin-2-ylethyl)phenyl]octahydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.444648
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7744462
• LogD (pH = 7.4): 3.092417
• Log P: 3.098694
• 摩尔折射率: 111.2503 cm^3
• 极化性: 42.46188 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -3.21
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4