methyl 2-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinoline-1-carbonyl]amino}acetate

• ChemBase编号: 551908
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)NCC(=O)OC)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: COC(=O)CNC(=O)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C19H26N2O4/c1-25-17(22)13-20-18(23)21-12-11-19(24,14-7-3-2-4-8-14)15-9-5-6-10-16(15)21/h2-4,7-8,15-16,24H,5-6,9-13H2,1H3,(H,20,23)/t15-,16-,19+/m0/s1
• InChIKey: RQXSNLLOXMDGDT-TXPKVOOTSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinoline-1-carbonyl]amino}acetate
• IUPAC传统名: methyl 2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinoline-1-carbonylamino]acetate
• 别名: methyl N-{[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]carbonyl}glycinate

理论计算性质

JChem

• Acid pKa: 13.754592
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2966367
• LogD (pH = 7.4): 1.2966367
• Log P: 1.2966368
• 摩尔折射率: 93.0709 cm^3
• 极化性: 36.55689 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.1
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4