(1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]cyclopentane-1,3-dicarboxamide

• ChemBase编号: 732992
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)[C@@]1(C([C@H](C(=O)N(C)C)CC1)(C)C)C
• Canonical SMILES: CN(C(=O)[C@@H]1CC[C@](C1(C)C)(C)C(=O)NCCc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C22H32N4O2/c1-21(2)15(19(27)25(4)5)11-13-22(21,3)20(28)23-14-12-18-24-16-9-7-8-10-17(16)26(18)6/h7-10,15H,11-14H2,1-6H3,(H,23,28)/t15-,22+/m0/s1
• InChIKey: MPBZRAMUEUPPTP-OYHNWAKOSA-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-1,3-benzodiazol-2-yl)ethyl]cyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]cyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~3~,N~3~,1,2,2-pentamethyl-N~1~-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.853098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2379088
• LogD (pH = 7.4): 2.4103813
• Log P: 2.4131424
• 摩尔折射率: 109.7902 cm^3
• 极化性: 43.876476 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.98
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5