(2S,4S)-N-ethyl-1-(oxan-4-yl)-4-(2-phenoxyacetamido)pyrrolidine-2-carboxamide

• ChemBase编号: 507539
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)COc1ccccc1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)COc1ccccc1
• InChI: InChI=1S/C20H29N3O4/c1-2-21-20(25)18-12-15(13-23(18)16-8-10-26-11-9-16)22-19(24)14-27-17-6-4-3-5-7-17/h3-7,15-16,18H,2,8-14H2,1H3,(H,21,25)(H,22,24)/t15-,18-/m0/s1
• InChIKey: DPJWHTSTRDBEOA-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(oxan-4-yl)-4-(2-phenoxyacetamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(oxan-4-yl)-4-(2-phenoxyacetamido)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(phenoxyacetyl)amino]-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.244004
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9472116
• LogD (pH = 7.4): -0.28678268
• Log P: 0.1018048
• 摩尔折射率: 101.6833 cm^3
• 极化性: 39.983765 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.83
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7