1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 783424
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H27N3O2/c1-27-19-8-6-17(7-9-19)20-13-25(14-21(20)23)22(26)15-24-11-10-16-4-2-3-5-18(16)12-24/h2-9,20-21H,10-15,23H2,1H3/t20-,21+/m1/s1
• InChIKey: YBMGLKVOZFBCAD-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• 别名: (3R*,4S*)-1-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)-4-(4-methoxyphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9384773
• LogD (pH = 7.4): -0.1403341
• Log P: 1.6795982
• 摩尔折射率: 107.1015 cm^3
• 极化性: 41.743523 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.26
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 4