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

• ChemBase编号: 592125
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1(nnnc1)[C@H]1C[C@@H](C(=O)N2CCCCCC2)N(C1)CCCc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1CCCc1ccccc1)n1cnnn1)N1CCCCCC1
• InChI: InChI=1S/C21H30N6O/c28-21(25-12-6-1-2-7-13-25)20-15-19(27-17-22-23-24-27)16-26(20)14-8-11-18-9-4-3-5-10-18/h3-5,9-10,17,19-20H,1-2,6-8,11-16H2/t19-,20-/m0/s1
• InChIKey: JUPCTJGKTNSLNY-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4S)-1-(3-phenylpropyl)-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carbonyl]azepane
• IUPAC传统名: 1-[(2S,4S)-1-(3-phenylpropyl)-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carbonyl]azepane
• 别名: 1-[(4S)-1-(3-phenylpropyl)-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): -0.18758163
• LogD (pH = 7.4): 1.5857497
• Log P: 2.402545
• 摩尔折射率: 122.2774 cm^3
• 极化性: 41.971306 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 3.29
• LOG S: -2.3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6