N-{5-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinoline-1-carbonyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}butanamide

• ChemBase编号: 323992
• 分子式: C27H33N3O4S
• 平均质量: 495.63362
• 单一同位素质量: 495.21917755
• SMILES: N1(C(=O)C2Cc3c(sc(n3)NC(=O)CCC)C(=O)C2)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: CCCC(=O)Nc1sc2c(n1)CC(CC2=O)C(=O)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C27H33N3O4S/c1-2-8-23(32)29-26-28-20-15-17(16-22(31)24(20)35-26)25(33)30-14-13-27(34,18-9-4-3-5-10-18)19-11-6-7-12-21(19)30/h3-5,9-10,17,19,21,34H,2,6-8,11-16H2,1H3,(H,28,29,32)/t17?,19-,21-,27+/m0/s1
• InChIKey: AEWXPRXIBZGPIM-LRCLVTKGSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinoline-1-carbonyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}butanamide
• IUPAC传统名: N-{5-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinoline-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl}butanamide
• 别名: N-(5-{[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]carbonyl}-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide

理论计算性质

JChem

• Acid pKa: 10.673147
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2420523
• LogD (pH = 7.4): 3.2418368
• Log P: 3.2420568
• 摩尔折射率: 134.6996 cm^3
• 极化性: 51.794956 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.66
• LOG S: -6.0
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 3