(1R,7S)-N,N-dimethyl-4-oxo-3-[2-(piperidin-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 633087
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)CCN1CCCCC1)C=C3)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCN1CCCCC1)O2)C
• InChI: InChI=1S/C18H27N3O3/c1-19(2)16(22)14-13-6-7-18(24-13)12-21(17(23)15(14)18)11-10-20-8-4-3-5-9-20/h6-7,13-15H,3-5,8-12H2,1-2H3/t13-,14?,15?,18-/m0/s1
• InChIKey: ZNGFSJPAJRLAJZ-HKLFFYFNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N,N-dimethyl-4-oxo-3-[2-(piperidin-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-N,N-dimethyl-4-oxo-3-[2-(piperidin-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-N,N-dimethyl-1-oxo-2-(2-piperidin-1-ylethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.38271
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.041495
• LogD (pH = 7.4): -1.2691045
• Log P: -0.33505082
• 摩尔折射率: 91.7282 cm^3
• 极化性: 35.38332 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 0.92
• LOG S: -1.99
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4