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

• ChemBase编号: 557787
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C18H24N4O2/c1-11-7-8-16(24-11)13-9-22(10-14(13)19)18(23)17-12-5-3-4-6-15(12)21(2)20-17/h7-8,13-14H,3-6,9-10,19H2,1-2H3/t13-,14-/m0/s1
• InChIKey: SOTPQXWFIIMAKF-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(5-methyl-2-furyl)-1-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)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): -1.3947828
• LogD (pH = 7.4): 0.07543759
• Log P: 1.4306217
• 摩尔折射率: 103.3365 cm^3
• 极化性: 34.62627 Å^3
• 极化表面积: 77.29 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: 0.51
• LOG S: -2.03
• 极化表面积: 77.29 Å^2
• 可自由旋转的化学键: 2