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

• ChemBase编号: 421549
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)C(C)C)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C19H30N2O3/c1-13(2)17-10-21(11-18(17)20-14(3)22)9-15-6-7-19(24-5)16(8-15)12-23-4/h6-8,13,17-18H,9-12H2,1-5H3,(H,20,22)/t17-,18+/m0/s1
• InChIKey: HSVUCFXFNJNUIT-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.435886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0020808
• LogD (pH = 7.4): 0.7596679
• Log P: 1.813724
• 摩尔折射率: 96.1572 cm^3
• 极化性: 37.63199 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.06
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7