(1S,3R)-N1-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 822178
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C1([C@@](C(=O)NCc2nc3c(cn2)CCC3)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: O=C([C@@H]1CC[C@](C1(C)C)(C)C(=O)NCc1ncc2c(n1)CCC2)N(C)C
• InChI: InChI=1S/C20H30N4O2/c1-19(2)14(17(25)24(4)5)9-10-20(19,3)18(26)22-12-16-21-11-13-7-6-8-15(13)23-16/h11,14H,6-10,12H2,1-5H3,(H,22,26)/t14-,20+/m0/s1
• InChIKey: MOTSBTALTWMIKA-VBKZILBWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N1-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1S,3R)-N1-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~1~-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-N~3~,N~3~,1,2,2-pentamethyl-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.234835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1582766
• LogD (pH = 7.4): 2.1582994
• Log P: 2.1583002
• 摩尔折射率: 100.589 cm^3
• 极化性: 38.815037 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.87
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4