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

• ChemBase编号: 545122
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C1([C@@](C(=O)NCc2c(c3c(o2)cccc3)C)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: CN(C(=O)[C@@H]1CC[C@](C1(C)C)(C)C(=O)NCc1oc2c(c1C)cccc2)C
• InChI: InChI=1S/C22H30N2O3/c1-14-15-9-7-8-10-17(15)27-18(14)13-23-20(26)22(4)12-11-16(21(22,2)3)19(25)24(5)6/h7-10,16H,11-13H2,1-6H3,(H,23,26)/t16-,22+/m0/s1
• InChIKey: AFISDXHOKOCNOK-KSFYIVLOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[(3-methyl-1-benzofuran-2-yl)methyl]cyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[(3-methyl-1-benzofuran-2-yl)methyl]cyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~3~,N~3~,1,2,2-pentamethyl-N~1~-[(3-methyl-1-benzofuran-2-yl)methyl]-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• 摩尔折射率: 105.7164 cm^3
• 极化性: 42.09506 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.027364
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1855736
• LogD (pH = 7.4): 3.1855748
• Log P: 3.1855748

Provided by Chembridge

• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.42