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

• ChemBase编号: 399415
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: [C@]12([C@@H]([C@@H]3O[C@H]1CC3)[C@H]1O[C@@H]2CC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C([C@]12[C@H]3CC[C@@H]([C@@H]2[C@@H]2O[C@H]1CC2)O3)NCc1ccccn1
• InChI: InChI=1S/C17H20N2O3/c20-16(19-9-10-3-1-2-8-18-10)17-13-6-4-11(21-13)15(17)12-5-7-14(17)22-12/h1-3,8,11-15H,4-7,9H2,(H,19,20)/t11-,12+,13+,14-,15+,17+
• InChIKey: VMPQQGMNEVHQGG-MHXFCSLUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6307955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3534836
• LogD (pH = 7.4): 0.37123412
• Log P: 0.37146577
• 摩尔折射率: 78.1217 cm^3
• 极化性: 31.228352 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: -0.13
• LOG S: -1.29
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 3