N-cyclopentyl-3-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]propanamide

• ChemBase编号: 442128
• 分子式: C16H28N2O2
• 平均质量: 280.40572
• 单一同位素质量: 280.21507815
• SMILES: [C@@]1(C2CC2)([C@@H](CN(C1)CCC(=O)NC1CCCC1)C)O
• Canonical SMILES: O=C(NC1CCCC1)CCN1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C16H28N2O2/c1-12-10-18(11-16(12,20)13-6-7-13)9-8-15(19)17-14-4-2-3-5-14/h12-14,20H,2-11H2,1H3,(H,17,19)/t12-,16+/m1/s1
• InChIKey: MGDIOPRZDMOMLQ-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]propanamide
• IUPAC传统名: N-cyclopentyl-3-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]propanamide
• 别名: N-cyclopentyl-3-[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.950741
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3196523
• LogD (pH = 7.4): -1.25493
• Log P: 1.1183702
• 摩尔折射率: 79.0111 cm^3
• 极化性: 31.367065 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.31
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5