3-(1,2-oxazinan-2-yl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]propanamide

• ChemBase编号: 421484
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)CCN2OCCCC2)CC1
• Canonical SMILES: O=C(CCN1CCCCO1)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C17H26N2O2/c20-16(5-9-19-8-1-2-10-21-19)18-12-13-11-14-3-4-15(13)17(14)6-7-17/h3-4,13-15H,1-2,5-12H2,(H,18,20)/t13-,14-,15-/m1/s1
• InChIKey: HMZZMWGXIVXBJC-RBSFLKMASA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazinan-2-yl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]propanamide
• IUPAC传统名: 3-(1,2-oxazinan-2-yl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]propanamide
• 别名: 3-(1,2-oxazinan-2-yl)-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.962123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8814257
• LogD (pH = 7.4): 0.88219714
• Log P: 0.88220704
• 摩尔折射率: 82.7613 cm^3
• 极化性: 32.310776 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.37
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5