(1R,9aR)-1-{10,13-dioxa-4,5,6-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-4-ylmethyl}-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 552996
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(nnc2c1cc1c(c2)OCCO1)C[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: O[C@]1(CCCN2[C@@H]1CCCC2)Cn1nnc2c1cc1OCCOc1c2
• InChI: InChI=1S/C18H24N4O3/c23-18(5-3-7-21-6-2-1-4-17(18)21)12-22-14-11-16-15(24-8-9-25-16)10-13(14)19-20-22/h10-11,17,23H,1-9,12H2/t17-,18-/m1/s1
• InChIKey: QPSJICMDIUGXML-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-{10,13-dioxa-4,5,6-triazatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraen-4-ylmethyl}-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-{10,13-dioxa-4,5,6-triazatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraen-4-ylmethyl}-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-(6,7-dihydro-1H-[1,4]dioxino[2,3-f][1,2,3]benzotriazol-1-ylmethyl)octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.678797
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8121867
• LogD (pH = 7.4): -0.5067094
• Log P: 1.5660998
• 摩尔折射率: 103.4559 cm^3
• 极化性: 37.100327 Å^3
• 极化表面积: 72.64 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: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.57
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 2