(1R,2R,6S,7S)-N-[4-(1,3-thiazol-4-yl)phenyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide

• ChemBase编号: 666631
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: N1(C(=O)Nc2ccc(c3ncsc3)cc2)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)Nc1ccc(cc1)c1ncsc1
• InChI: InChI=1S/C18H19N3O2S/c22-18(21-7-13-14(8-21)17-6-5-16(13)23-17)20-12-3-1-11(2-4-12)15-9-24-10-19-15/h1-4,9-10,13-14,16-17H,5-8H2,(H,20,22)/t13-,14+,16+,17-
• InChIKey: ZHAWNKJYNTUWSD-ULAZLLGUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-N-[4-(1,3-thiazol-4-yl)phenyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• IUPAC传统名: (1R,2R,6S,7S)-N-[4-(1,3-thiazol-4-yl)phenyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• 别名: (1R*,2R*,6S*,7S*)-N-[4-(1,3-thiazol-4-yl)phenyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.070443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0490978
• LogD (pH = 7.4): 2.049164
• Log P: 2.0491657
• 摩尔折射率: 92.879 cm^3
• 极化性: 36.460003 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 2.07
• LOG S: -3.46
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2