4-[(2S)-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 419641
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1n(cc(n1)CN1[C@H](C(=O)N2CCOCC2)CCC1)c1ccccc1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1nnn(c1)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C18H23N5O2/c24-18(21-9-11-25-12-10-21)17-7-4-8-22(17)13-15-14-23(20-19-15)16-5-2-1-3-6-16/h1-3,5-6,14,17H,4,7-13H2/t17-/m0/s1
• InChIKey: DKBSXWYZDQXMIX-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4648893
• LogD (pH = 7.4): 1.1938419
• Log P: 1.2187033
• 摩尔折射率: 94.8582 cm^3
• 极化性: 36.911324 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.46
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4