1-[(2-chlorophenyl)methyl]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 822541
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)c2nnn(c2)Cc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C20H21ClN4O/c21-17-4-2-1-3-13(17)11-25-12-18(23-24-25)19(26)22-10-14-9-15-5-6-16(14)20(15)7-8-20/h1-6,12,14-16H,7-11H2,(H,22,26)/t14-,15-,16-/m1/s1
• InChIKey: NYLDIJMICLNQRZ-BZUAXINKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.718976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3503597
• LogD (pH = 7.4): 3.3503416
• Log P: 3.3503602
• 摩尔折射率: 113.116 cm^3
• 极化性: 38.328617 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 3.44
• LOG S: -4.82
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5