(1R,3S)-N1,N1,2,2,3-pentamethyl-N3-{1-[(3-methylphenyl)methyl]cyclopropyl}cyclopentane-1,3-dicarboxamide

• ChemBase编号: 439520
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: [C@@]1(C([C@H](C(=O)N(C)C)CC1)(C)C)(C(=O)NC1(CC1)Cc1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)CC1(CC1)NC(=O)[C@@]1(C)CC[C@H](C1(C)C)C(=O)N(C)C
• InChI: InChI=1S/C23H34N2O2/c1-16-8-7-9-17(14-16)15-23(12-13-23)24-20(27)22(4)11-10-18(21(22,2)3)19(26)25(5)6/h7-9,14,18H,10-13,15H2,1-6H3,(H,24,27)/t18-,22+/m0/s1
• InChIKey: NUOJPNMHJUKCQA-PGRDOPGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.778177
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7844417
• LogD (pH = 7.4): 3.7844448
• Log P: 3.7844448
• 摩尔折射率: 108.8536 cm^3
• 极化性: 42.518604 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.59
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5