[(3R,4S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 581762
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c12c(nsn1)ccc(c2)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H27N5OS/c1-21-4-6-22(7-5-21)10-15-11-23(12-16(15)13-24)9-14-2-3-17-18(8-14)20-25-19-17/h2-3,8,15-16,24H,4-7,9-13H2,1H3/t15-,16-/m1/s1
• InChIKey: WMICRKUPZUITEL-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.4255333
• LogD (pH = 7.4): -1.0518291
• Log P: 0.9596371
• 摩尔折射率: 103.004 cm^3
• 极化性: 40.62929 Å^3
• 极化表面积: 55.73 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: 6
• 质子供体: 1
• Log P: -0.2
• LOG S: -0.66
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5