N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-1-(4-methylphenyl)cyclopropane-1-carboxamide

• ChemBase编号: 557985
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(C2)CC(=O)NC)C(C)C)(CC1)c1ccc(cc1)C
• Canonical SMILES: CNC(=O)CN1C[C@@H]([C@H](C1)NC(=O)C1(CC1)c1ccc(cc1)C)C(C)C
• InChI: InChI=1S/C21H31N3O2/c1-14(2)17-11-24(13-19(25)22-4)12-18(17)23-20(26)21(9-10-21)16-7-5-15(3)6-8-16/h5-8,14,17-18H,9-13H2,1-4H3,(H,22,25)(H,23,26)/t17-,18+/m1/s1
• InChIKey: YSJZIONJERGFSV-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-1-(4-methylphenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]-1-(4-methylphenyl)cyclopropane-1-carboxamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[2-(methylamino)-2-oxoethyl]-3-pyrrolidinyl}-1-(4-methylphenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.404673
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.39365816
• LogD (pH = 7.4): 1.9679811
• Log P: 2.248898
• 摩尔折射率: 103.3542 cm^3
• 极化性: 40.35724 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.96
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6