(1R,3S)-N1,N1,2,2,3-pentamethyl-N3-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)cyclopentane-1,3-dicarboxamide

• ChemBase编号: 858037
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c12n(c(cn1)CNC(=O)[C@@]1(C([C@H](C(=O)N(C)C)CC1)(C)C)C)cccc2C
• Canonical SMILES: O=C([C@@H]1CC[C@](C1(C)C)(C)C(=O)NCc1cnc2n1cccc2C)N(C)C
• InChI: InChI=1S/C21H30N4O2/c1-14-8-7-11-25-15(12-22-17(14)25)13-23-19(27)21(4)10-9-16(20(21,2)3)18(26)24(5)6/h7-8,11-12,16H,9-10,13H2,1-6H3,(H,23,27)/t16-,21+/m0/s1
• InChIKey: XVOZMGDAHHCDOB-HRAATJIYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)cyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)cyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~3~,N~3~,1,2,2-pentamethyl-N~1~-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.503324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0500281
• LogD (pH = 7.4): 1.768672
• Log P: 1.8127551
• 摩尔折射率: 106.7537 cm^3
• 极化性: 40.676567 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.29
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4