1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 404979
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: N1(C(=O)CCc2n[nH]c3c2CCCC3)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H35N5O2/c1-24-8-10-25(11-9-24)12-16-13-26(14-17(16)15-27)21(28)7-6-20-18-4-2-3-5-19(18)22-23-20/h16-17,27H,2-15H2,1H3,(H,22,23)/t16-,17-/m1/s1
• InChIKey: WAUJKHWCEAZNKJ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: {(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.148726
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9016416
• LogD (pH = 7.4): -1.1526191
• Log P: -0.008214436
• 摩尔折射率: 112.2804 cm^3
• 极化性: 42.82578 Å^3
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.37
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 6