(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-(hexahydro-1H-pyrrolizin-7a-ylmethyl)-1-methylpyrrolidine-3-carboxamide

• ChemBase编号: 440897
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1([C@@H]2[C@@H](C(=O)NCC34N(CCC4)CCC3)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)NCC12CCCN2CCC1)C)C
• InChI: InChI=1S/C20H33N5O/c1-4-17-22-14(2)18(23-17)15-11-24(3)12-16(15)19(26)21-13-20-7-5-9-25(20)10-6-8-20/h15-16H,4-13H2,1-3H3,(H,21,26)(H,22,23)/t15-,16-/m0/s1
• InChIKey: CIHHXNBDZKBICV-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-(hexahydro-1H-pyrrolizin-7a-ylmethyl)-1-methylpyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-N-(hexahydropyrrolizin-7a-ylmethyl)-1-methylpyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-(tetrahydro-1H-pyrrolizin-7a(5H)-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.643476
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -7.009485
• LogD (pH = 7.4): -3.2691815
• Log P: 0.3460555
• 摩尔折射率: 104.108 cm^3
• 极化性: 40.368504 Å^3
• 极化表面积: 64.26 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: 4
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.22
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5