(1R,2R,6S,7S)-4-[2,2-dimethyl-1-(3-methylthiophen-2-yl)cyclopropanecarbonyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 404834
• 分子式: C19H25NO2S
• 平均质量: 331.4723
• 单一同位素质量: 331.16060005
• SMILES: C1(C(C1)(C)C)(C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)c1c(ccs1)C
• Canonical SMILES: O=C(C1(CC1(C)C)c1sccc1C)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C19H25NO2S/c1-11-6-7-23-16(11)19(10-18(19,2)3)17(21)20-8-12-13(9-20)15-5-4-14(12)22-15/h6-7,12-15H,4-5,8-10H2,1-3H3/t12-,13+,14+,15-,19?
• InChIKey: MDZHCOYDPWJCRO-JVWULFAVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[2,2-dimethyl-1-(3-methylthiophen-2-yl)cyclopropanecarbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[2,2-dimethyl-1-(3-methylthiophen-2-yl)cyclopropanecarbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-{[2,2-dimethyl-1-(3-methyl-2-thienyl)cyclopropyl]carbonyl}-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9325817
• LogD (pH = 7.4): 2.932582
• Log P: 2.932582
• 摩尔折射率: 90.7246 cm^3
• 极化性: 35.51166 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.03
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2