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

• ChemBase编号: 790253
• 分子式: C14H18ClN3O2
• 平均质量: 295.76462
• 单一同位素质量: 295.10875451
• SMILES: N1(C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1)C(=O)CCn1ncc(c1)Cl
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)CCn1ncc(c1)Cl
• InChI: InChI=1S/C14H18ClN3O2/c15-9-5-16-18(6-9)4-3-14(19)17-7-10-11(8-17)13-2-1-12(10)20-13/h5-6,10-13H,1-4,7-8H2/t10-,11+,12+,13-
• InChIKey: NLTXBKFVHUNSMB-FNFFVJSTSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]propan-1-one
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]propan-1-one
• 别名: (1R*,2R*,6S*,7S*)-4-[3-(4-chloro-1H-pyrazol-1-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): 0.3930758
• LogD (pH = 7.4): 0.39309046
• Log P: 0.39309064
• 摩尔折射率: 85.6811 cm^3
• 极化性: 29.082014 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: 0.87
• LOG S: -2.1
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3