(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(3-methylthiophene-2-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 616764
• 分子式: C22H24N2O3S
• 平均质量: 396.50256
• 单一同位素质量: 396.15076364
• SMILES: N1(C(=O)c2c(ccs2)C)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: Cc1ccsc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N2O3S/c1-13-6-9-28-21(13)22(25)24-11-16(15-2-3-17-18(10-15)27-12-26-17)20-19(24)14-4-7-23(20)8-5-14/h2-3,6,9-10,14,16,19-20H,4-5,7-8,11-12H2,1H3/t16-,19+,20+/m0/s1
• InChIKey: FXYPMQWTTLYQKG-PWIZWCRZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(3-methylthiophene-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(3-methylthiophene-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-[(3-methyl-2-thienyl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

Provided by Chembridge

• LOG S: -5.17
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 3.61

JChem

• 摩尔折射率: 107.6761 cm^3
• 极化性: 41.573498 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2747362
• LogD (pH = 7.4): 2.908546
• Log P: 3.257753