2-cyclopentyl-N-[(3R,4S)-4-cyclopropyl-1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 586269
• 分子式: C17H30N2O3
• 平均质量: 310.4317
• 单一同位素质量: 310.22564283
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CC1CCCC1)C1CC1)C(CO)CO
• Canonical SMILES: OCC(N1C[C@@H]([C@H](C1)C1CC1)NC(=O)CC1CCCC1)CO
• InChI: InChI=1S/C17H30N2O3/c20-10-14(11-21)19-8-15(13-5-6-13)16(9-19)18-17(22)7-12-3-1-2-4-12/h12-16,20-21H,1-11H2,(H,18,22)/t15-,16+/m1/s1
• InChIKey: VXCYWOGURKATQB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[(3R,4S)-4-cyclopropyl-1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-cyclopentyl-N-[(3R,4S)-4-cyclopropyl-1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]acetamide
• 别名: 2-cyclopentyl-N-{(3R*,4S*)-4-cyclopropyl-1-[2-hydroxy-1-(hydroxymethyl)ethyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.703529
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4176154
• LogD (pH = 7.4): -0.66371536
• Log P: 0.4445176
• 摩尔折射率: 85.1432 cm^3
• 极化性: 33.838917 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.95
• LOG S: -3.13
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7