4-{[(3R,4S)-3-cyclobutaneamido-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-N-methylbenzamide

• ChemBase编号: 645098
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CCC2)C1)C(C)C)Cc1ccc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(cc1)CN1C[C@@H]([C@H](C1)NC(=O)C1CCC1)C(C)C
• InChI: InChI=1S/C21H31N3O2/c1-14(2)18-12-24(13-19(18)23-21(26)16-5-4-6-16)11-15-7-9-17(10-8-15)20(25)22-3/h7-10,14,16,18-19H,4-6,11-13H2,1-3H3,(H,22,25)(H,23,26)/t18-,19+/m1/s1
• InChIKey: GQCDBOJKUCGTIM-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3R,4S)-3-cyclobutaneamido-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-N-methylbenzamide
• IUPAC传统名: 4-{[(3R,4S)-3-cyclobutaneamido-4-isopropylpyrrolidin-1-yl]methyl}-N-methylbenzamide
• 别名: 4-({(3R*,4S*)-3-[(cyclobutylcarbonyl)amino]-4-isopropyl-1-pyrrolidinyl}methyl)-N-methylbenzamide

理论计算性质

JChem

• 摩尔折射率: 104.1022 cm^3
• 极化性: 40.213863 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
• Acid pKa: 14.761268
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.48461768
• LogD (pH = 7.4): 1.2658808
• Log P: 2.3942997

Provided by Chembridge

• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.16