(2S,4S)-N-ethyl-4-[2-(morpholin-4-yl)acetamido]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 740148
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CN1CCOCC1)Cc1cnccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1)NC(=O)CN1CCOCC1
• InChI: InChI=1S/C19H29N5O3/c1-2-21-19(26)17-10-16(13-24(17)12-15-4-3-5-20-11-15)22-18(25)14-23-6-8-27-9-7-23/h3-5,11,16-17H,2,6-10,12-14H2,1H3,(H,21,26)(H,22,25)/t16-,17-/m0/s1
• InChIKey: XDDSNYJEAVJOLI-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[2-(morpholin-4-yl)acetamido]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[2-(morpholin-4-yl)acetamido]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(morpholin-4-ylacetyl)amino]-1-(pyridin-3-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.90015
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2525864
• LogD (pH = 7.4): -1.2347953
• Log P: -1.1964861
• 摩尔折射率: 102.2049 cm^3
• 极化性: 39.932796 Å^3
• 极化表面积: 86.8 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: 6
• 质子供体: 2
• Log P: -1.37
• LOG S: -0.78
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 7