(3R,4S)-1-(6-chloro-2H-chromene-3-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-amine

• ChemBase编号: 641226
• 分子式: C19H19ClN2O3
• 平均质量: 358.81876
• 单一同位素质量: 358.10842016
• SMILES: N1(C(=O)C2=Cc3c(OC2)ccc(c3)Cl)C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Clc1ccc2c(c1)C=C(CO2)C(=O)N1C[C@@H]([C@H](C1)N)c1ccc(o1)C
• InChI: InChI=1S/C19H19ClN2O3/c1-11-2-4-18(25-11)15-8-22(9-16(15)21)19(23)13-6-12-7-14(20)3-5-17(12)24-10-13/h2-7,15-16H,8-10,21H2,1H3/t15-,16-/m0/s1
• InChIKey: LHWPGMYFXOOHME-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(6-chloro-2H-chromene-3-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(6-chloro-2H-chromene-3-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(6-chloro-2H-chromen-3-yl)carbonyl]-4-(5-methyl-2-furyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.839864
• LogD (pH = 7.4): 0.63033485
• Log P: 1.9855509
• 摩尔折射率: 96.1756 cm^3
• 极化性: 36.94674 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.63
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 2