[(3R,4R)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 704844
• 分子式: C19H29ClN4O2
• 平均质量: 380.91216
• 单一同位素质量: 380.19790387
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1nn(c2c1c(Cl)ccc2)C)C
• InChI: InChI=1S/C19H29ClN4O2/c1-22(7-8-26-3)9-14-10-24(11-15(14)13-25)12-17-19-16(20)5-4-6-18(19)23(2)21-17/h4-6,14-15,25H,7-13H2,1-3H3/t14-,15-/m1/s1
• InChIKey: JMGOOKKZIFBQKH-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0689554
• LogD (pH = 7.4): -0.924183
• Log P: 1.0541675
• 摩尔折射率: 117.0287 cm^3
• 极化性: 42.16787 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.28
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8