1-[(2S,4S)-1-[(3-phenoxyphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carbonyl]azepane

• ChemBase编号: 640003
• 分子式: C25H30N6O2
• 平均质量: 446.5447
• 单一同位素质量: 446.24302423
• SMILES: N1([C@H](C(=O)N2CCCCCC2)C[C@H](n2nnnc2)C1)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1cccc(c1)Oc1ccccc1)n1cnnn1)N1CCCCCC1
• InChI: InChI=1S/C25H30N6O2/c32-25(29-13-6-1-2-7-14-29)24-16-21(31-19-26-27-28-31)18-30(24)17-20-9-8-12-23(15-20)33-22-10-4-3-5-11-22/h3-5,8-12,15,19,21,24H,1-2,6-7,13-14,16-18H2/t21-,24-/m0/s1
• InChIKey: KMACJCYQCPPWOX-URXFXBBRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4S)-1-[(3-phenoxyphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carbonyl]azepane
• IUPAC传统名: 1-[(2S,4S)-1-[(3-phenoxyphenyl)methyl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carbonyl]azepane
• 别名: 1-[(4S)-1-(3-phenoxybenzyl)-4-(1H-tetrazol-1-yl)-L-prolyl]azepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6718793
• LogD (pH = 7.4): 3.0274923
• Log P: 3.1696024
• 摩尔折射率: 139.1622 cm^3
• 极化性: 48.687626 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 4.69
• LOG S: -3.05
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6