(2S,4S)-4-(4-{4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 764228
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1n(cc(n1)c1ccc(CN2CCN(CCC2)C)cc1)[C@H]1C[C@H](NC1)C(=O)O
• Canonical SMILES: CN1CCCN(CC1)Cc1ccc(cc1)c1nnn(c1)[C@@H]1CN[C@@H](C1)C(=O)O
• InChI: InChI=1S/C20H28N6O2/c1-24-7-2-8-25(10-9-24)13-15-3-5-16(6-4-15)19-14-26(23-22-19)17-11-18(20(27)28)21-12-17/h3-6,14,17-18,21H,2,7-13H2,1H3,(H,27,28)/t17-,18-/m0/s1
• InChIKey: WAGAAXAQAREZPV-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(4-{4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-(4-{4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl}-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-(4-{4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl}-1H-1,2,3-triazol-1-yl)-L-proline

理论计算性质

JChem

• Acid pKa: 1.5318649
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.876734
• LogD (pH = 7.4): -3.3336923
• Log P: -1.502527
• 摩尔折射率: 118.6617 cm^3
• 极化性: 42.93874 Å^3
• 极化表面积: 86.52 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: 7
• 质子供体: 2
• Log P: 0.0
• LOG S: -4.07
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 5