(1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[3-(pyridin-4-yl)propyl]cyclopentane-1,3-dicarboxamide

• ChemBase编号: 693471
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C1([C@@](C(=O)NCCCc2ccncc2)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: CN(C(=O)[C@@H]1CC[C@](C1(C)C)(C)C(=O)NCCCc1ccncc1)C
• InChI: InChI=1S/C20H31N3O2/c1-19(2)16(17(24)23(4)5)8-11-20(19,3)18(25)22-12-6-7-15-9-13-21-14-10-15/h9-10,13-14,16H,6-8,11-12H2,1-5H3,(H,22,25)/t16-,20+/m0/s1
• InChIKey: XZBBESUPISKBOB-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[3-(pyridin-4-yl)propyl]cyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[3-(pyridin-4-yl)propyl]cyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~3~,N~3~,1,2,2-pentamethyl-N~1~-[3-(4-pyridinyl)propyl]-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.72203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9918841
• LogD (pH = 7.4): 2.106843
• Log P: 2.1085863
• 摩尔折射率: 99.1557 cm^3
• 极化性: 38.73832 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -1.6
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6