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

• ChemBase编号: 735081
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNCCC(=O)NCc2occc2)CC1
• Canonical SMILES: O=C(NCc1ccco1)CCNC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C18H24N2O2/c21-17(20-12-15-2-1-9-22-15)5-8-19-11-13-10-14-3-4-16(13)18(14)6-7-18/h1-4,9,13-14,16,19H,5-8,10-12H2,(H,20,21)/t13-,14-,16-/m1/s1
• InChIKey: XGXYTQZQQKVSSU-IIAWOOMASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.995164
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.9599195
• LogD (pH = 7.4): -1.3556684
• Log P: 1.2650163
• 摩尔折射率: 85.9769 cm^3
• 极化性: 33.27756 Å^3
• 极化表面积: 54.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.35
• 极化表面积: 54.27 Å^2
• 可自由旋转的化学键: 7