(1R,7S)-N-(2-hydroxyethyl)-N-methyl-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: 820788
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)CCN1CCCCC1)C=C3)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCN1CCCCC1)O2)C
• InChI: InChI=1S/C19H29N3O4/c1-20(11-12-23)17(24)15-14-5-6-19(26-14)13-22(18(25)16(15)19)10-9-21-7-3-2-4-8-21/h5-6,14-16,23H,2-4,7-13H2,1H3/t14-,15?,16?,19-/m0/s1
• InChIKey: GIRYHIBDXRXNMJ-QAVIERHMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-(2-hydroxyethyl)-N-methyl-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-(2-hydroxyethyl)-N-methyl-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-(2-hydroxyethyl)-N-methyl-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: 15.511028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7315972
• LogD (pH = 7.4): -1.9592065
• Log P: -1.0251528
• 摩尔折射率: 98.0205 cm^3
• 极化性: 37.86644 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.38
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6