(3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 833162
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: N1(C[C@@H]([C@H](C1)N)C(C)C)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2C[C@@H]([C@H](C2)N)C(C)C)cc(c1)OC
• InChI: InChI=1S/C16H26N2O2/c1-11(2)15-9-18(10-16(15)17)8-12-5-13(19-3)7-14(6-12)20-4/h5-7,11,15-16H,8-10,17H2,1-4H3/t15-,16+/m1/s1
• InChIKey: NJPGTBNPIWCZTH-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-isopropylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-(3,5-dimethoxybenzyl)-4-isopropyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1733434
• LogD (pH = 7.4): -0.318614
• Log P: 1.9614295
• 摩尔折射率: 81.6095 cm^3
• 极化性: 32.42283 Å^3
• 极化表面积: 47.72 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.02
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 5