(4S,4aS,8aS)-4-phenyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-decahydroquinolin-4-ol

• ChemBase编号: 319792
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: N1(C(=O)c2cc3n(nnn3)cc2)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C21H23N5O2/c27-20(15-10-12-26-19(14-15)22-23-24-26)25-13-11-21(28,16-6-2-1-3-7-16)17-8-4-5-9-18(17)25/h1-3,6-7,10,12,14,17-18,28H,4-5,8-9,11,13H2/t17-,18-,21+/m0/s1
• InChIKey: WOBKALYMUJNDQC-BBTUJRGHSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-4-phenyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-4-phenyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-4-phenyl-1-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)decahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.789196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.46649
• LogD (pH = 7.4): 2.46649
• Log P: 2.4664903
• 摩尔折射率: 117.4071 cm^3
• 极化性: 39.70744 Å^3
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.17
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 2