1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one

• ChemBase编号: 568628
• 分子式: C19H21ClN2O4
• 平均质量: 376.83404
• 单一同位素质量: 376.11898484
• SMILES: N1(C(=O)Cc2c(cc3c(c2)OCCO3)Cl)C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C19H21ClN2O4/c1-11-2-3-16(26-11)13-9-22(10-15(13)21)19(23)7-12-6-17-18(8-14(12)20)25-5-4-24-17/h2-3,6,8,13,15H,4-5,7,9-10,21H2,1H3/t13-,15-/m0/s1
• InChIKey: OZKBQLDYTDUHFK-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-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-(5-methylfuran-2-yl)pyrrolidin-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-(5-methyl-2-furyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3276443
• LogD (pH = 7.4): 0.14235494
• Log P: 1.4979061
• 摩尔折射率: 97.105 cm^3
• 极化性: 37.833282 Å^3
• 极化表面积: 77.93 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: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.22
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 3