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

• ChemBase编号: 529346
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)C(=O)c1n(C)nc2c1CCCC2)C
• InChI: InChI=1S/C18H28N4O/c1-20(2)16-11-22(10-14(16)12-8-9-12)18(23)17-13-6-4-5-7-15(13)19-21(17)3/h12,14,16H,4-11H2,1-3H3/t14-,16+/m1/s1
• InChIKey: MOYJZZGNRXHYKI-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-N,N-dimethyl-1-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5739589
• LogD (pH = 7.4): -0.013017665
• Log P: 1.6593014
• 摩尔折射率: 103.1186 cm^3
• 极化性: 34.861732 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 0.38
• LOG S: -1.83
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3