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

• ChemBase编号: 320619
• 分子式: C16H20N2OS
• 平均质量: 288.4078
• 单一同位素质量: 288.12963427
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)Cc2nc(sc2)C)CC1
• Canonical SMILES: O=C(Cc1csc(n1)C)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C16H20N2OS/c1-10-18-13(9-20-10)7-15(19)17-8-11-6-12-2-3-14(11)16(12)4-5-16/h2-3,9,11-12,14H,4-8H2,1H3,(H,17,19)/t11-,12-,14-/m1/s1
• InChIKey: AKZUMEVOBKCJKS-YRGRVCCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.354828
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7355231
• LogD (pH = 7.4): 1.7368639
• Log P: 1.7368809
• 摩尔折射率: 80.1387 cm^3
• 极化性: 30.746088 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.81
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4