(1R,2s,3S,6R,7r,8S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecane-2-carboxamide

• ChemBase编号: 567634
• 分子式: C19H21NO5
• 平均质量: 343.37374
• 单一同位素质量: 343.14197278
• SMILES: [C@]12([C@@H]([C@@H]3O[C@H]1CC3)[C@H]1O[C@@H]2CC1)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C([C@]12[C@H]3CC[C@@H]([C@@H]2[C@@H]2O[C@H]1CC2)O3)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21NO5/c21-18(20-8-10-1-2-11-14(7-10)23-9-22-11)19-15-5-3-12(24-15)17(19)13-4-6-16(19)25-13/h1-2,7,12-13,15-17H,3-6,8-9H2,(H,20,21)/t12-,13+,15+,16-,17+,19+
• InChIKey: XGTATZQTGBTPJV-CQIBKBDZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2s,3S,6R,7r,8S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-11,12-dioxatetracyclo[6.2.1.1^3,^6.0^2,^7]dodecane-2-carboxamide
• IUPAC传统名: (1R,2s,3S,6R,7r,8S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-11,12-dioxatetracyclo[6.2.1.1^3,^6.0^2,^7]dodecane-2-carboxamide
• 别名: (1R*,4S*,5R*,8S*)-N-(1,3-benzodioxol-5-ylmethyl)octahydro-1,4:5,8-diepoxynaphthalene-4a(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.821369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1308998
• LogD (pH = 7.4): 1.1308998
• Log P: 1.1308998
• 摩尔折射率: 86.5677 cm^3
• 极化性: 34.62515 Å^3
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.75
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 3