2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]acetamide

• ChemBase编号: 389220
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)Cn2c(nnn2)CN2CCCCCC2)CC1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C20H30N6O/c27-19(21-12-15-11-16-5-6-17(15)20(16)7-8-20)14-26-18(22-23-24-26)13-25-9-3-1-2-4-10-25/h5-6,15-17H,1-4,7-14H2,(H,21,27)/t15-,16-,17-/m1/s1
• InChIKey: RAGQQSWOJBUMPA-BRWVUGGUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]acetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-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: 15.314631
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11498754
• LogD (pH = 7.4): 1.0213323
• Log P: 1.098372
• 摩尔折射率: 117.7279 cm^3
• 极化性: 39.969418 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.9
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6