methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 389672
• 分子式: C25H37N5O3
• 平均质量: 455.59298
• 单一同位素质量: 455.28964007
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)CC1=CC[C@@H](C(=C)C)CC1)C(=O)N1CCCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)N1CCCCCC1)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C25H37N5O3/c1-18(2)20-10-8-19(9-11-20)15-29-16-21(30-17-22(26-27-30)25(32)33-3)14-23(29)24(31)28-12-6-4-5-7-13-28/h8,17,20-21,23H,1,4-7,9-16H2,2-3H3/t20-,21-,23+/m1/s1
• InChIKey: GKYFLNFSJPLAOP-XPNTWCBSSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-((3R,5S)-5-(1-azepanylcarbonyl)-1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2593542
• LogD (pH = 7.4): 2.900263
• Log P: 3.2593062
• 摩尔折射率: 139.7396 cm^3
• 极化性: 49.44202 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.49
• LOG S: -3.96
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6