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

• ChemBase编号: 323973
• 分子式: C17H21NO3S
• 平均质量: 319.41854
• 单一同位素质量: 319.12421454
• SMILES: N1(C(=O)c2sc(cc2)C2OCCC2)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C17H21NO3S/c19-17(16-6-5-15(22-16)14-2-1-7-20-14)18-8-10-11(9-18)13-4-3-12(10)21-13/h5-6,10-14H,1-4,7-9H2/t10-,11+,12+,13-,14?
• InChIKey: ZCWHVKVAPBNTBD-PLADLKKGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[5-(oxolan-2-yl)thiophene-2-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[5-(oxolan-2-yl)thiophene-2-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-{[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}-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): 1.6904348
• LogD (pH = 7.4): 1.6904348
• Log P: 1.6904348
• 摩尔折射率: 83.8974 cm^3
• 极化性: 32.44618 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.09
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2