N-[(3S,4R)-1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 639337
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)C(C)C)Cc1cc(Cn2nccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)19-13-24(14-20(19)23-16(3)26)11-17-6-7-21(27-4)18(10-17)12-25-9-5-8-22-25/h5-10,15,19-20H,11-14H2,1-4H3,(H,23,26)/t19-,20+/m0/s1
• InChIKey: RNQHGLKEACCAEN-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.444138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.80050766
• LogD (pH = 7.4): 0.9475354
• Log P: 2.0902805
• 摩尔折射率: 118.1061 cm^3
• 极化性: 41.42518 Å^3

Provided by Chembridge

• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.17