1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(3-chloro-4-hydroxyphenyl)ethan-1-one

• ChemBase编号: 688400
• 分子式: C17H20ClNO2
• 平均质量: 305.7992
• 单一同位素质量: 305.11825657
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C17H20ClNO2/c18-15-5-10(1-4-16(15)20)6-17(21)19-8-13-11-2-3-12(7-11)14(13)9-19/h1,4-5,11-14,20H,2-3,6-9H2/t11-,12+,13-,14+
• InChIKey: SHGODRHPHWQUTH-KPWCQOOUSA-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]-2-(3-chloro-4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-(3-chloro-4-hydroxyphenyl)ethanone
• 别名: 4-{2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-2-oxoethyl}-2-chlorophenol

理论计算性质

JChem

• 摩尔折射率: 82.3449 cm^3
• 极化性: 32.103878 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 7.9332547
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7771935
• LogD (pH = 7.4): 2.6680858
• Log P: 2.7787812

Provided by Chembridge

• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.5