N-[(3R,4S)-1-[(4-cyanophenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-methoxy-2-methylpropanamide

• ChemBase编号: 830538
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C(OC)(C)C)C1)C(C)C)Cc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1C[C@@H]([C@H](C1)NC(=O)C(OC)(C)C)C(C)C
• InChI: InChI=1S/C20H29N3O2/c1-14(2)17-12-23(11-16-8-6-15(10-21)7-9-16)13-18(17)22-19(24)20(3,4)25-5/h6-9,14,17-18H,11-13H2,1-5H3,(H,22,24)/t17-,18+/m1/s1
• InChIKey: FPHLRQQBGMDMKG-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(4-cyanophenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-methoxy-2-methylpropanamide
• IUPAC传统名: N-[(3R,4S)-1-[(4-cyanophenyl)methyl]-4-isopropylpyrrolidin-3-yl]-2-methoxy-2-methylpropanamide
• 别名: N-[(3R*,4S*)-1-(4-cyanobenzyl)-4-isopropyl-3-pyrrolidinyl]-2-methoxy-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.529857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15673742
• LogD (pH = 7.4): 1.9307779
• Log P: 2.7791233
• 摩尔折射率: 99.5091 cm^3
• 极化性: 38.79321 Å^3
• 极化表面积: 65.36 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: 1.99
• LOG S: -3.67
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 6