1-[(2S,4R)-1-{[3-(2-methylphenyl)phenyl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carbonyl]azepane

• ChemBase编号: 504306
• 分子式: C26H32N6O
• 平均质量: 444.57188
• 单一同位素质量: 444.26375967
• SMILES: N1([C@H](C(=O)N2CCCCCC2)C[C@@H](n2nnnc2)C1)Cc1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1cccc(c1)c1ccccc1C)n1cnnn1)N1CCCCCC1
• InChI: InChI=1S/C26H32N6O/c1-20-9-4-5-12-24(20)22-11-8-10-21(15-22)17-31-18-23(32-19-27-28-29-32)16-25(31)26(33)30-13-6-2-3-7-14-30/h4-5,8-12,15,19,23,25H,2-3,6-7,13-14,16-18H2,1H3/t23-,25+/m1/s1
• InChIKey: OJMSJZRZSUUAEY-NOZRDPDXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-1-{[3-(2-methylphenyl)phenyl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carbonyl]azepane
• IUPAC传统名: 1-[(2S,4R)-1-{[3-(2-methylphenyl)phenyl]methyl}-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carbonyl]azepane
• 别名: 1-[(4R)-1-[(2'-methyl-3-biphenylyl)methyl]-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): 1.7565806
• LogD (pH = 7.4): 3.426128
• Log P: 3.8299618
• 摩尔折射率: 143.0988 cm^3
• 极化性: 51.08168 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 4.68
• LOG S: -3.79
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5