[(3R,4R)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 581406
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1c([nH]c2c1cccc2)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H29N5O/c1-22-6-8-23(9-7-22)10-15-11-24(12-16(15)14-25)13-19-20-17-4-2-3-5-18(17)21-19/h2-5,15-16,25H,6-14H2,1H3,(H,20,21)/t15-,16-/m1/s1
• InChIKey: VCHMVXVVSBYESG-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(1H-benzimidazol-2-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 11.4811325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.65503
• LogD (pH = 7.4): -1.4064294
• Log P: 0.17543267
• 摩尔折射率: 100.7591 cm^3
• 极化性: 40.508068 Å^3
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.0
• LOG S: -0.7
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 5