1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 369696
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: n1n(c(c(c1C)CCC(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)C)C
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H25N3O2/c1-10-12(11(2)19(3)18-10)4-7-17(21)20-8-13-14(9-20)16-6-5-15(13)22-16/h13-16H,4-9H2,1-3H3/t13-,14+,15+,16-
• InChIKey: XSUQJSCTIRJGOE-SYMSYNOKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: (1R*,2R*,6S*,7S*)-4-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-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): 0.48477796
• LogD (pH = 7.4): 0.48726654
• Log P: 0.48729837
• 摩尔折射率: 95.7421 cm^3
• 极化性: 32.40617 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.06
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3