(3R,4S)-4-(5-methylfuran-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 861753
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(C(=O)N2C[C@H](c3oc(cc3)C)[C@H](C2)N)c2c(sc1)CCCC2
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C18H22N2O2S/c1-11-6-7-16(22-11)13-8-20(9-15(13)19)18(21)14-10-23-17-5-3-2-4-12(14)17/h6-7,10,13,15H,2-5,8-9,19H2,1H3/t13-,15-/m0/s1
• InChIKey: GNIWDKJMACGBJS-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(5-methylfuran-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(5-methylfuran-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(5-methyl-2-furyl)-1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.059713334
• LogD (pH = 7.4): 1.4104882
• Log P: 2.7656991
• 摩尔折射率: 91.8175 cm^3
• 极化性: 34.698868 Å^3
• 极化表面积: 59.47 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.07
• 极化表面积: 59.47 Å^2
• 可自由旋转的化学键: 2