(1R,3S)-N1,N1,2,2,3-pentamethyl-N3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}cyclopentane-1,3-dicarboxamide

• ChemBase编号: 418283
• 分子式: C16H28N6O2S
• 平均质量: 368.49752
• 单一同位素质量: 368.19944517
• SMILES: c1(n(nnn1)C)SCCNC(=O)[C@@]1(C([C@H](C(=O)N(C)C)CC1)(C)C)C
• Canonical SMILES: O=C([C@@H]1CC[C@](C1(C)C)(C)C(=O)NCCSc1nnnn1C)N(C)C
• InChI: InChI=1S/C16H28N6O2S/c1-15(2)11(12(23)21(4)5)7-8-16(15,3)13(24)17-9-10-25-14-18-19-20-22(14)6/h11H,7-10H2,1-6H3,(H,17,24)/t11-,16+/m0/s1
• InChIKey: QVEHZYBTCZHBCJ-MEDUHNTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}cyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}cyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~3~,N~3~,1,2,2-pentamethyl-N~1~-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.355479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1025229
• LogD (pH = 7.4): 1.1025243
• Log P: 1.1025243
• 摩尔折射率: 111.345 cm^3
• 极化性: 37.76151 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.38
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6