2-(3-methylbenzamido)-7-oxo-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 324605
• 分子式: C26H27N3O3S
• 平均质量: 461.57588
• 单一同位素质量: 461.17731274
• SMILES: C12(C3C=CC2CC3CNC(=O)C2Cc3c(sc(n3)NC(=O)c3cc(ccc3)C)C(=O)C2)CC1
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cccc(c1)C)NCC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C26H27N3O3S/c1-14-3-2-4-15(9-14)24(32)29-25-28-20-11-16(12-21(30)22(20)33-25)23(31)27-13-17-10-18-5-6-19(17)26(18)7-8-26/h2-6,9,16-19H,7-8,10-13H2,1H3,(H,27,31)(H,28,29,32)
• InChIKey: XEZDIYUUGKOMGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylbenzamido)-7-oxo-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 2-(3-methylbenzamido)-7-oxo-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: 2-[(3-methylbenzoyl)amino]-7-oxo-N-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.089476
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4167523
• LogD (pH = 7.4): 3.416744
• Log P: 3.4167526
• 摩尔折射率: 128.6793 cm^3
• 极化性: 48.254868 Å^3
• 极化表面积: 88.16 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: 4
• 质子供体: 2
• Log P: 3.62
• LOG S: -6.28
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 5