(2S,4S)-4-{[(3,5-dimethoxyphenyl)methyl]amino}-N-ethyl-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 790588
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(cc(c1)OC)OC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2)NCc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C27H33N3O3/c1-4-28-27(31)26-14-22(29-16-19-12-23(32-2)15-24(13-19)33-3)18-30(26)17-21-10-7-9-20-8-5-6-11-25(20)21/h5-13,15,22,26,29H,4,14,16-18H2,1-3H3,(H,28,31)/t22-,26-/m0/s1
• InChIKey: QHGYDBCPZFQMAM-NVQXNPDNSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{[(3,5-dimethoxyphenyl)methyl]amino}-N-ethyl-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{[(3,5-dimethoxyphenyl)methyl]amino}-N-ethyl-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(3,5-dimethoxybenzyl)amino]-N-ethyl-1-(1-naphthylmethyl)-L-prolinamide

理论计算性质

JChem

• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.34828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.019655796
• LogD (pH = 7.4): 1.7687058
• Log P: 3.3605294
• 摩尔折射率: 131.1783 cm^3
• 极化性: 52.601536 Å^3

Provided by Chembridge

• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 4.45
• LOG S: -3.48