5-tert-butyl-4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-ylmethyl]furan-2-carboxamide

• ChemBase编号: 699509
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1C[C@@H]2[C@@H]([C@@H]3O[C@H]2CC3)C1
• Canonical SMILES: NC(=O)c1cc(c(o1)C(C)(C)C)CN1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C18H26N2O3/c1-18(2,3)16-10(6-15(23-16)17(19)21)7-20-8-11-12(9-20)14-5-4-13(11)22-14/h6,11-14H,4-5,7-9H2,1-3H3,(H2,19,21)/t11-,12+,13+,14-
• InChIKey: OFPYNMRHCBNQIB-LVEBTZEWSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]furan-2-carboxamide
• 别名: 5-tert-butyl-4-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylmethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.728151
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8504134
• LogD (pH = 7.4): -0.23316336
• Log P: 1.3231214
• 摩尔折射率: 88.1287 cm^3
• 极化性: 33.93995 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.86
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 4