N-[(3R,4S)-1-[(3-cyanophenyl)methyl]-4-cyclopropylpyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase编号: 359332
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CCC2)C1)C1CC1)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@@H]([C@H](C1)NC(=O)C1CCC1)C1CC1
• InChI: InChI=1S/C20H25N3O/c21-10-14-3-1-4-15(9-14)11-23-12-18(16-7-8-16)19(13-23)22-20(24)17-5-2-6-17/h1,3-4,9,16-19H,2,5-8,11-13H2,(H,22,24)/t18-,19+/m1/s1
• InChIKey: RGRWQSWPXNBFOA-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(3-cyanophenyl)methyl]-4-cyclopropylpyrrolidin-3-yl]cyclobutanecarboxamide
• IUPAC传统名: N-[(3R,4S)-1-[(3-cyanophenyl)methyl]-4-cyclopropylpyrrolidin-3-yl]cyclobutanecarboxamide
• 别名: N-[(3R*,4S*)-1-(3-cyanobenzyl)-4-cyclopropyl-3-pyrrolidinyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.695309
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09715304
• LogD (pH = 7.4): 1.8710986
• Log P: 2.7123537
• 摩尔折射率: 94.0465 cm^3
• 极化性: 36.645985 Å^3
• 极化表面积: 56.13 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: 1
• Log P: 1.87
• LOG S: -3.42
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 5