(1R,3S)-N3-ethyl-1,2,2-trimethyl-N1-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]cyclopentane-1,3-dicarboxamide

• ChemBase编号: 613791
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: [C@]1(C([C@@H](C(=O)NCC)CC1)(C)C)(C(=O)NCCc1nc2c([nH]1)c(ccc2)C)C
• Canonical SMILES: CCNC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)NCCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C22H32N4O2/c1-6-23-19(27)15-10-12-22(5,21(15,3)4)20(28)24-13-11-17-25-16-9-7-8-14(2)18(16)26-17/h7-9,15H,6,10-13H2,1-5H3,(H,23,27)(H,24,28)(H,25,26)/t15-,22+/m1/s1
• InChIKey: UKASQWUYEPZONN-QRQCRPRQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N3-ethyl-1,2,2-trimethyl-N1-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]cyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1R,3S)-N3-ethyl-1,2,2-trimethyl-N1-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]cyclopentane-1,3-dicarboxamide
• 别名: (1R*,3S*)-N~3~-ethyl-1,2,2-trimethyl-N~1~-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]cyclopentane-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.188006
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.301256
• LogD (pH = 7.4): 2.8216424
• Log P: 2.8360195
• 摩尔折射率: 109.7866 cm^3
• 极化性: 43.87899 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 2.95
• LOG S: -4.52
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6