(3S,4S)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol

• ChemBase编号: 852763
• 分子式: C15H21ClN4O
• 平均质量: 308.80644
• 单一同位素质量: 308.14038899
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C[C@@H]([C@H](C1)O)N(C)C
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)Cc1nn(c2c1c(Cl)ccc2)C)C
• InChI: InChI=1S/C15H21ClN4O/c1-18(2)13-8-20(9-14(13)21)7-11-15-10(16)5-4-6-12(15)19(3)17-11/h4-6,13-14,21H,7-9H2,1-3H3/t13-,14-/m0/s1
• InChIKey: SOEQGPSOEFQOJZ-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.185911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8404751
• LogD (pH = 7.4): -0.20874794
• Log P: 1.3234488
• 摩尔折射率: 95.7972 cm^3
• 极化性: 34.109062 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.16
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 3