(1R,2R,6S,7S)-4-[(5-methoxy-1H-indazol-3-yl)methyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 538057
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1C[C@H]2[C@H]([C@H]3O[C@@H]2CC3)C1
• Canonical SMILES: COc1ccc2c(c1)c(CN1C[C@@H]3[C@H](C1)[C@@H]1O[C@H]3CC1)n[nH]2
• InChI: InChI=1S/C17H21N3O2/c1-21-10-2-3-14-11(6-10)15(19-18-14)9-20-7-12-13(8-20)17-5-4-16(12)22-17/h2-3,6,12-13,16-17H,4-5,7-9H2,1H3,(H,18,19)/t12-,13+,16+,17-
• InChIKey: PWXRWUKFQTZPJM-GANFFNEQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[(5-methoxy-1H-indazol-3-yl)methyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[(5-methoxy-1H-indazol-3-yl)methyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(5-methoxy-1H-indazol-3-yl)methyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• Acid pKa: 12.07849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.740957
• LogD (pH = 7.4): -0.004225175
• Log P: 1.1940396
• 摩尔折射率: 84.0721 cm^3
• 极化性: 33.760735 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -2.85
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3