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

• ChemBase编号: 827067
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N)C(=O)c1nn(c2c1CCCC2)C)C
• InChI: InChI=1S/C16H26N4O/c1-10(2)12-8-20(9-13(12)17)16(21)15-11-6-4-5-7-14(11)19(3)18-15/h10,12-13H,4-9,17H2,1-3H3/t12-,13+/m1/s1
• InChIKey: OYTVOADOQOTATR-OLZOCXBDSA-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-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-isopropyl-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-isopropyl-1-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.31562
• LogD (pH = 7.4): -0.31158
• Log P: 1.6634259
• 摩尔折射率: 95.0573 cm^3
• 极化性: 31.911303 Å^3
• 极化表面积: 64.15 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: 0.46
• LOG S: -1.71
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 2