(1S,3R)-N1-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-1,2,N2,N3,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 606467
• 分子式: C18H31N7O2
• 平均质量: 377.48444
• 单一同位素质量: 377.25392327
• SMILES: c1(nc(nc(n1)CNC(=O)[C@@]1(C([C@H](C(=O)N(C)C)CC1)(C)C)C)N)N(C)C
• Canonical SMILES: Nc1nc(CNC(=O)[C@@]2(C)CC[C@H](C2(C)C)C(=O)N(C)C)nc(n1)N(C)C
• InChI: InChI=1S/C18H31N7O2/c1-17(2)11(13(26)24(4)5)8-9-18(17,3)14(27)20-10-12-21-15(19)23-16(22-12)25(6)7/h11H,8-10H2,1-7H3,(H,20,27)(H2,19,21,22,23)/t11-,18+/m0/s1
• InChIKey: HZOGSQBLQCVPJV-BBATYDOGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N1-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-1,2,N2,N3,3-pentamethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1S,3R)-N1-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-1,2,N2,N3,3-pentamethylcyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~1~-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-N~3~,N~3~,1,2,2-pentamethyl-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.076341
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6712165
• LogD (pH = 7.4): 1.7085862
• Log P: 1.709085
• 摩尔折射率: 106.9519 cm^3
• 极化性: 39.28558 Å^3
• 极化表面积: 117.34 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: 5
• 质子供体: 2
• Log P: -1.59
• LOG S: -1.9
• 极化表面积: 117.34 Å^2
• 可自由旋转的化学键: 5