(1R,2R,6S,7S)-4-[5-(propan-2-yl)thiophene-3-carbonyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 836499
• 分子式: C16H21NO2S
• 平均质量: 291.40844
• 单一同位素质量: 291.12929992
• SMILES: N1(C(=O)c2cc(sc2)C(C)C)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: O=C(c1csc(c1)C(C)C)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C16H21NO2S/c1-9(2)15-5-10(8-20-15)16(18)17-6-11-12(7-17)14-4-3-13(11)19-14/h5,8-9,11-14H,3-4,6-7H2,1-2H3/t11-,12+,13+,14-
• InChIKey: QMRSODSBRUIPGD-LVEBTZEWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[5-(propan-2-yl)thiophene-3-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(5-isopropylthiophene-3-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(5-isopropyl-3-thienyl)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): 2.4616632
• LogD (pH = 7.4): 2.4616632
• Log P: 2.4616632
• 摩尔折射率: 79.6028 cm^3
• 极化性: 30.52583 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: 1.83
• LOG S: -2.89
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2