(3R,4S)-4-(5-methylfuran-2-yl)-1-[1-(piperidin-1-yl)cyclohexanecarbonyl]pyrrolidin-3-amine

• ChemBase编号: 654358
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)C2(N3CCCCC3)CCCCC2)C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)C1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C21H33N3O2/c1-16-8-9-19(26-16)17-14-23(15-18(17)22)20(25)21(10-4-2-5-11-21)24-12-6-3-7-13-24/h8-9,17-18H,2-7,10-15,22H2,1H3/t17-,18-/m0/s1
• InChIKey: RHECITMJZFXFBZ-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(5-methylfuran-2-yl)-1-[1-(piperidin-1-yl)cyclohexanecarbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(5-methylfuran-2-yl)-1-[1-(piperidin-1-yl)cyclohexanecarbonyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(5-methyl-2-furyl)-1-[(1-piperidin-1-ylcyclohexyl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.7126234
• LogD (pH = 7.4): -0.6509581
• Log P: 2.3156714
• 摩尔折射率: 103.2459 cm^3
• 极化性: 40.495556 Å^3
• 极化表面积: 62.71 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: 3.15
• LOG S: -4.51
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3