1-{3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 391155
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1([C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)C(=O)CCn1c(=O)cccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)CCn1ccccc1=O
• InChI: InChI=1S/C23H28N2O3/c26-21-12-6-7-15-24(21)16-13-22(27)25-17-14-23(28,18-8-2-1-3-9-18)19-10-4-5-11-20(19)25/h1-3,6-9,12,15,19-20,28H,4-5,10-11,13-14,16-17H2/t19-,20-,23+/m0/s1
• InChIKey: WNHNCMSPMGDSDE-SXWKCWPCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-3-oxopropyl}pyridin-2-one
• 别名: 1-{3-[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]-3-oxopropyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.789228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9615082
• LogD (pH = 7.4): 1.9615085
• Log P: 1.9615088
• 摩尔折射率: 109.7261 cm^3
• 极化性: 41.996445 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.44
• LOG S: -4.06
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4