N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-cyclopentylpiperidine-4-carboxamide

• ChemBase编号: 646479
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CCN(CC2)C2CCCC2)C1)C1CC1)C(=O)C
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCC1)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C
• InChI: InChI=1S/C20H33N3O2/c1-14(24)23-12-18(15-6-7-15)19(13-23)21-20(25)16-8-10-22(11-9-16)17-4-2-3-5-17/h15-19H,2-13H2,1H3,(H,21,25)/t18-,19+/m1/s1
• InChIKey: WHQFFADMWQTDCA-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-cyclopentylpiperidine-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-cyclopentylpiperidine-4-carboxamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-cyclopropyl-3-pyrrolidinyl]-1-cyclopentyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.801086
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.474931
• LogD (pH = 7.4): -1.4910927
• Log P: 0.97564155
• 摩尔折射率: 98.1228 cm^3
• 极化性: 38.595695 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.02
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4