1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 420386
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C[C@H](c2oc(cc2)C)[C@H](C1)N)C(=O)CCc1n[nH]c2c1CCCC2
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H26N4O2/c1-12-6-8-18(25-12)14-10-23(11-15(14)20)19(24)9-7-17-13-4-2-3-5-16(13)21-22-17/h6,8,14-15H,2-5,7,9-11,20H2,1H3,(H,21,22)/t14-,15-/m0/s1
• InChIKey: KWJQILKYJDBJOK-GJZGRUSLSA-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]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: (3R*,4S*)-4-(5-methyl-2-furyl)-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6060014
• LogD (pH = 7.4): -0.13581361
• Log P: 1.2197454
• 摩尔折射率: 96.7211 cm^3
• 极化性: 36.744026 Å^3
• 极化表面积: 88.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.73
• 极化表面积: 88.15 Å^2
• 可自由旋转的化学键: 4