(1S,3R)-N1-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 818220
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: C1([C@@](C(=O)NCc2n(cnn2)CCOC)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: COCCn1cnnc1CNC(=O)[C@@]1(C)CC[C@H](C1(C)C)C(=O)N(C)C
• InChI: InChI=1S/C18H31N5O3/c1-17(2)13(15(24)22(4)5)7-8-18(17,3)16(25)19-11-14-21-20-12-23(14)9-10-26-6/h12-13H,7-11H2,1-6H3,(H,19,25)/t13-,18+/m0/s1
• InChIKey: VVCMTFNYIUEXQA-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N1-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1S,3R)-N1-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~1~-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N~3~,N~3~,1,2,2-pentamethyl-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.381927
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2361413
• LogD (pH = 7.4): -0.23602757
• Log P: -0.23602572
• 摩尔折射率: 100.3948 cm^3
• 极化性: 38.076065 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.81
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7