3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]propanamide

• ChemBase编号: 328225
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)CCc2nnc(o2)CCc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CCc1nnc(o1)CCC(=O)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C24H29N3O3/c1-29-19-4-2-3-16(13-19)5-9-22-26-27-23(30-22)10-8-21(28)25-15-17-14-18-6-7-20(17)24(18)11-12-24/h2-4,6-7,13,17-18,20H,5,8-12,14-15H2,1H3,(H,25,28)/t17-,18-,20-/m1/s1
• InChIKey: KEEMSUOSGCLPOP-QWFCFKBJSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-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-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]propanamide
• 别名: 3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-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: 15.17841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.105094
• LogD (pH = 7.4): 2.105094
• Log P: 2.105094
• 摩尔折射率: 116.0404 cm^3
• 极化性: 43.802925 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.42
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8