2-methylpropyl N-[(3R,5S)-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)pyrrolidin-3-yl]carbamate

• ChemBase编号: 695858
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C(=O)(N1CC=C(CC1)c1ccccc1)[C@H]1NC[C@@H](C1)NC(=O)OCC(C)C
• Canonical SMILES: CC(COC(=O)N[C@H]1CN[C@@H](C1)C(=O)N1CCC(=CC1)c1ccccc1)C
• InChI: InChI=1S/C21H29N3O3/c1-15(2)14-27-21(26)23-18-12-19(22-13-18)20(25)24-10-8-17(9-11-24)16-6-4-3-5-7-16/h3-8,15,18-19,22H,9-14H2,1-2H3,(H,23,26)/t18-,19+/m1/s1
• InChIKey: PENGRDNSNULVKK-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl N-[(3R,5S)-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)pyrrolidin-3-yl]carbamate
• IUPAC传统名: 2-methylpropyl N-[(3R,5S)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidin-3-yl]carbamate
• 别名: isobutyl {(3R,5S)-5-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]pyrrolidin-3-yl}carbamate

理论计算性质

JChem

• Acid pKa: 14.556989
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9060866
• LogD (pH = 7.4): 0.56631494
• Log P: 2.13138
• 摩尔折射率: 104.9485 cm^3
• 极化性: 40.961075 Å^3
• 极化表面积: 70.67 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: 2.85
• LOG S: -4.34
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6