(2S,4S)-N-ethyl-4-(3-methoxybenzamido)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 708112
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc(OC)ccc2)C1)C(=O)CCOC
• Canonical SMILES: COCCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C19H27N3O5/c1-4-20-19(25)16-11-14(12-22(16)17(23)8-9-26-2)21-18(24)13-6-5-7-15(10-13)27-3/h5-7,10,14,16H,4,8-9,11-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,16-/m0/s1
• InChIKey: PGKFCFIURRMMQT-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(3-methoxybenzamido)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(3-methoxybenzamido)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(3-methoxybenzoyl)amino]-1-(3-methoxypropanoyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.509428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.38999635
• LogD (pH = 7.4): -0.3899962
• Log P: -0.38999617
• 摩尔折射率: 99.8034 cm^3
• 极化性: 38.38473 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.93
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 8