(1S,3R)-N1-[(5-ethylpyridin-2-yl)methyl]-N1,1,2,N2,N3,3-hexamethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 738616
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: [C@@]1(C([C@H](C(=O)N(C)C)CC1)(C)C)(C(=O)N(Cc1ncc(cc1)CC)C)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)[C@@]1(C)CC[C@H](C1(C)C)C(=O)N(C)C)C
• InChI: InChI=1S/C21H33N3O2/c1-8-15-9-10-16(22-13-15)14-24(7)19(26)21(4)12-11-17(20(21,2)3)18(25)23(5)6/h9-10,13,17H,8,11-12,14H2,1-7H3/t17-,21+/m0/s1
• InChIKey: LEVCVLZAHQDDHE-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N1-[(5-ethylpyridin-2-yl)methyl]-N1,1,2,N2,N3,3-hexamethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1S,3R)-N1-[(5-ethylpyridin-2-yl)methyl]-N1,1,2,N2,N3,3-hexamethylcyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~1~-[(5-ethyl-2-pyridinyl)methyl]-N~1~,N~3~,N~3~,1,2,2-hexamethyl-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5896258
• LogD (pH = 7.4): 2.637841
• Log P: 2.6384945
• 摩尔折射率: 103.8164 cm^3
• 极化性: 40.501244 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.08
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5