(2R)-2-amino-3-(1H-indol-3-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 537803
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](C(=O)NCc1c(N2CCOCC2)nccc1)N
• Canonical SMILES: O=C([C@@H](Cc1c[nH]c2c1cccc2)N)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C21H25N5O2/c22-18(12-16-14-24-19-6-2-1-5-17(16)19)21(27)25-13-15-4-3-7-23-20(15)26-8-10-28-11-9-26/h1-7,14,18,24H,8-13,22H2,(H,25,27)/t18-/m1/s1
• InChIKey: DXXFSCGYFPCPBJ-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-3-(1H-indol-3-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: (2R)-2-amino-3-(1H-indol-3-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}propanamide
• 别名: N-[(2-morpholin-4-ylpyridin-3-yl)methyl]-D-tryptophanamide

理论计算性质

JChem

• 摩尔折射率: 109.194 cm^3
• 极化性: 42.794804 Å^3
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.207255
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.439337
• LogD (pH = 7.4): 0.8987811
• Log P: 1.5839121

Provided by Chembridge

• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 0.32
• LOG S: -3.55