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

• ChemBase编号: 332228
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)C(n2c(ncc2)C(C)C)C)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: CC(n1ccnc1C(C)C)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C17H25N3O2/c1-10(2)16-18-6-7-20(16)11(3)17(21)19-8-12-13(9-19)15-5-4-14(12)22-15/h6-7,10-15H,4-5,8-9H2,1-3H3/t11?,12-,13+,14+,15-
• InChIKey: BTCIHRNJDAHHLR-KUDKMIPASA-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]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC传统名: 2-(2-isopropylimidazol-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-[2-(2-isopropyl-1H-imidazol-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): 0.21404393
• LogD (pH = 7.4): 1.03212
• Log P: 1.1647303
• 摩尔折射率: 83.261 cm^3
• 极化性: 32.57071 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: 0.69
• LOG S: -2.0
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3