(1R,2R,6S,7S)-4-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 828460
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C17H23N3O2/c1-19-13-5-3-2-4-10(13)16(18-19)17(21)20-8-11-12(9-20)15-7-6-14(11)22-15/h11-12,14-15H,2-9H2,1H3/t11-,12+,14+,15-
• InChIKey: CRXBUHZOHDUHSI-IKARSPCKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3338281
• LogD (pH = 7.4): 1.333831
• Log P: 1.3338311
• 摩尔折射率: 94.4902 cm^3
• 极化性: 31.487352 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.19
• LOG S: -2.55
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 1