N-[(3R,4S)-4-cyclopropyl-1-[2-methyl-2-(piperidin-1-yl)propyl]pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase编号: 354738
• 分子式: C18H33N3O2
• 平均质量: 323.47352
• 单一同位素质量: 323.25727731
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CO)C1)C1CC1)CC(N1CCCCC1)(C)C
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)CC(N1CCCCC1)(C)C
• InChI: InChI=1S/C18H33N3O2/c1-18(2,21-8-4-3-5-9-21)13-20-10-15(14-6-7-14)16(11-20)19-17(23)12-22/h14-16,22H,3-13H2,1-2H3,(H,19,23)/t15-,16+/m1/s1
• InChIKey: FRBUXNVARLLCMU-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[2-methyl-2-(piperidin-1-yl)propyl]pyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[2-methyl-2-(piperidin-1-yl)propyl]pyrrolidin-3-yl]-2-hydroxyacetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-methyl-2-(1-piperidinyl)propyl]-3-pyrrolidinyl}-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.598925
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5147471
• LogD (pH = 7.4): -1.9583997
• Log P: 0.65633386
• 摩尔折射率: 92.6324 cm^3
• 极化性: 36.57614 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.1
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6