(2S,4R)-4-amino-N-ethyl-1-(1H-indol-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 567074
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)Cc1c2c([nH]cc2)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1cc[nH]2)N
• InChI: InChI=1S/C16H22N4O/c1-2-18-16(21)15-8-12(17)10-20(15)9-11-4-3-5-14-13(11)6-7-19-14/h3-7,12,15,19H,2,8-10,17H2,1H3,(H,18,21)/t12-,15+/m1/s1
• InChIKey: NTQRMNNIAXGAFN-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-(1H-indol-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-(1H-indol-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-ethyl-1-(1H-indol-4-ylmethyl)pyrrolidine-2-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.05
• LOG S: -2.19
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 3

JChem

• 摩尔折射率: 83.501 cm^3
• 极化性: 33.819164 Å^3
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.734071
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.9122105
• LogD (pH = 7.4): -1.3452564
• Log P: 0.6281036