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

• ChemBase编号: 601426
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1ccncc1)C1CCN(CC1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)C)NC(=O)Cc1ccncc1
• InChI: InChI=1S/C20H31N5O2/c1-3-22-20(27)18-13-16(14-25(18)17-6-10-24(2)11-7-17)23-19(26)12-15-4-8-21-9-5-15/h4-5,8-9,16-18H,3,6-7,10-14H2,1-2H3,(H,22,27)(H,23,26)/t16-,18-/m0/s1
• InChIKey: SNMXRNFGEJHJQU-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.16211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.6899953
• LogD (pH = 7.4): -2.3954556
• Log P: -0.73281133
• 摩尔折射率: 105.2618 cm^3
• 极化性: 41.06534 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.02
• LOG S: -1.06
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6