1-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one

• ChemBase编号: 838752
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: N1(C(=O)Cc2c(cc3c(c2)OCCO3)Cl)C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N)C(=O)Cc1cc2OCCOc2cc1Cl)C
• InChI: InChI=1S/C17H23ClN2O3/c1-10(2)12-8-20(9-14(12)19)17(21)6-11-5-15-16(7-13(11)18)23-4-3-22-15/h5,7,10,12,14H,3-4,6,8-9,19H2,1-2H3/t12-,14+/m1/s1
• InChIKey: QLIRPXCBHQGMNK-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-isopropylpyrrolidin-1-yl]-2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
• 别名: (3R*,4S*)-1-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-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): -1.2483785
• LogD (pH = 7.4): -0.24464944
• Log P: 1.7307101
• 摩尔折射率: 88.8258 cm^3
• 极化性: 35.105377 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.9
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 3