(2S,4S)-1-(cyclohexylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 456503
• 分子式: C22H32N6O2
• 平均质量: 412.52848
• 单一同位素质量: 412.25867429
• SMILES: N1([C@@H](C[C@H](n2nnnc2)C1)C(=O)NCCc1c(OC)cccc1)CC1CCCCC1
• Canonical SMILES: COc1ccccc1CCNC(=O)[C@@H]1C[C@@H](CN1CC1CCCCC1)n1cnnn1
• InChI: InChI=1S/C22H32N6O2/c1-30-21-10-6-5-9-18(21)11-12-23-22(29)20-13-19(28-16-24-25-26-28)15-27(20)14-17-7-3-2-4-8-17/h5-6,9-10,16-17,19-20H,2-4,7-8,11-15H2,1H3,(H,23,29)/t19-,20-/m0/s1
• InChIKey: DNJKVQQNESFSIV-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(cyclohexylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(cyclohexylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(cyclohexylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-4-(1H-tetrazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.260837
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3326086
• LogD (pH = 7.4): 1.4384456
• Log P: 2.3959775
• 摩尔折射率: 128.2449 cm^3
• 极化性: 44.571445 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.58
• LOG S: -3.9
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7