1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 781656
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)C(=O)CCc1c([nH]nc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H25N3O/c1-10-14(11(2)19-18-10)5-6-17(21)20-8-15-12-3-4-13(7-12)16(15)9-20/h12-13,15-16H,3-9H2,1-2H3,(H,18,19)/t12-,13+,15-,16+
• InChIKey: ZZTCDMDMNSOEJZ-SDSIWUNFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• 别名: (1R*,2R*,6S*,7S*)-4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5545591
• LogD (pH = 7.4): 1.5579426
• Log P: 1.5579859
• 摩尔折射率: 83.5888 cm^3
• 极化性: 31.779524 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.7
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3