N-[(3S,4R)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 758665
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c1(c2c(ccc1OC)cccc2)CN1C[C@H]([C@H](NC(=O)C)C1)C(C)C
• Canonical SMILES: COc1ccc2c(c1CN1C[C@H]([C@@H](C1)NC(=O)C)C(C)C)cccc2
• InChI: InChI=1S/C21H28N2O2/c1-14(2)18-11-23(13-20(18)22-15(3)24)12-19-17-8-6-5-7-16(17)9-10-21(19)25-4/h5-10,14,18,20H,11-13H2,1-4H3,(H,22,24)/t18-,20+/m0/s1
• InChIKey: KURZYTHNFDBRLN-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.909347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27609232
• LogD (pH = 7.4): 1.3148891
• Log P: 2.927424
• 摩尔折射率: 101.0403 cm^3
• 极化性: 40.811108 Å^3
• 极化表面积: 41.57 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: 3.16
• LOG S: -4.38
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5