N-[(3R,4S)-4-cyclopropyl-1-[(4-methoxypyridin-2-yl)methyl]pyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase编号: 404883
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CCC2)C1)C1CC1)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CN1C[C@@H]([C@H](C1)NC(=O)C1CCC1)C1CC1
• InChI: InChI=1S/C19H27N3O2/c1-24-16-7-8-20-15(9-16)10-22-11-17(13-5-6-13)18(12-22)21-19(23)14-3-2-4-14/h7-9,13-14,17-18H,2-6,10-12H2,1H3,(H,21,23)/t17-,18+/m1/s1
• InChIKey: URHDCAFSURFLBG-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(4-methoxypyridin-2-yl)methyl]pyrrolidin-3-yl]cyclobutanecarboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(4-methoxypyridin-2-yl)methyl]pyrrolidin-3-yl]cyclobutanecarboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(4-methoxy-2-pyridinyl)methyl]-3-pyrrolidinyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.295847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.025710458
• LogD (pH = 7.4): 1.4044801
• Log P: 1.5623858
• 摩尔折射率: 92.109 cm^3
• 极化性: 36.431206 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 1.21
• LOG S: -2.64
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6