(2S,4S)-N,N-diethyl-4-[4-(3-methoxyphenyl)-1H-1,2,3-triazol-1-yl]pyrrolidine-2-carboxamide

• ChemBase编号: 520355
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1n(cc(n1)c1cc(OC)ccc1)[C@H]1C[C@@H](C(=O)N(CC)CC)NC1
• Canonical SMILES: CCN(C(=O)[C@H]1NC[C@H](C1)n1nnc(c1)c1cccc(c1)OC)CC
• InChI: InChI=1S/C18H25N5O2/c1-4-22(5-2)18(24)16-10-14(11-19-16)23-12-17(20-21-23)13-7-6-8-15(9-13)25-3/h6-9,12,14,16,19H,4-5,10-11H2,1-3H3/t14-,16-/m0/s1
• InChIKey: UTGWQIFHRNBTAR-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.30958 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5777042
• LogD (pH = 7.4): -0.22821778
• Log P: 1.5233979
• 摩尔折射率: 106.7795 cm^3

Provided by Chembridge

• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.49