(1R,3S)-N3-ethyl-1,2,2-trimethyl-N1-[2-(piperidin-1-yl)ethyl]cyclopentane-1,3-dicarboxamide

• ChemBase编号: 373696
• 分子式: C19H35N3O2
• 平均质量: 337.5001
• 单一同位素质量: 337.27292738
• SMILES: [C@]1(C([C@@H](C(=O)NCC)CC1)(C)C)(C(=O)NCCN1CCCCC1)C
• Canonical SMILES: CCNC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)NCCN1CCCCC1
• InChI: InChI=1S/C19H35N3O2/c1-5-20-16(23)15-9-10-19(4,18(15,2)3)17(24)21-11-14-22-12-7-6-8-13-22/h15H,5-14H2,1-4H3,(H,20,23)(H,21,24)/t15-,19+/m1/s1
• InChIKey: PVZOTMZKYWUNQZ-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N3-ethyl-1,2,2-trimethyl-N1-[2-(piperidin-1-yl)ethyl]cyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1R,3S)-N3-ethyl-1,2,2-trimethyl-N1-[2-(piperidin-1-yl)ethyl]cyclopentane-1,3-dicarboxamide
• 别名: (1R*,3S*)-N~3~-ethyl-1,2,2-trimethyl-N~1~-(2-piperidin-1-ylethyl)cyclopentane-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.624363
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7599212
• LogD (pH = 7.4): 1.0141962
• Log P: 1.8706983
• 摩尔折射率: 97.357 cm^3
• 极化性: 38.208748 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.98
• LOG S: -4.21
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6