(1R,3S)-N3-ethyl-1,2,2-trimethyl-N1-{2-[(3-methylpyridin-2-yl)amino]ethyl}cyclopentane-1,3-dicarboxamide

• ChemBase编号: 380466
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: [C@]1(C([C@@H](C(=O)NCC)CC1)(C)C)(C(=O)NCCNc1ncccc1C)C
• Canonical SMILES: CCNC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C20H32N4O2/c1-6-21-17(25)15-9-10-20(5,19(15,3)4)18(26)24-13-12-23-16-14(2)8-7-11-22-16/h7-8,11,15H,6,9-10,12-13H2,1-5H3,(H,21,25)(H,22,23)(H,24,26)/t15-,20+/m1/s1
• InChIKey: BIBKVXIGONAODK-QRWLVFNGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N3-ethyl-1,2,2-trimethyl-N1-{2-[(3-methylpyridin-2-yl)amino]ethyl}cyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1R,3S)-N3-ethyl-1,2,2-trimethyl-N1-{2-[(3-methylpyridin-2-yl)amino]ethyl}cyclopentane-1,3-dicarboxamide
• 别名: (1R*,3S*)-N~3~-ethyl-1,2,2-trimethyl-N~1~-{2-[(3-methylpyridin-2-yl)amino]ethyl}cyclopentane-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.516488
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9135433
• LogD (pH = 7.4): 1.9959221
• Log P: 2.1663933
• 摩尔折射率: 104.6765 cm^3
• 极化性: 39.807045 Å^3
• 极化表面积: 83.12 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: 3
• 质子供体: 3
• Log P: 3.06
• LOG S: -4.44
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 7