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

• ChemBase编号: 368182
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: c12c(nsn1)ccc(c2)CN1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H29N5OS/c1-22-5-2-6-23(8-7-22)11-16-12-24(13-17(16)14-25)10-15-3-4-18-19(9-15)21-26-20-18/h3-4,9,16-17,25H,2,5-8,10-14H2,1H3/t16-,17-/m1/s1
• InChIKey: SWLIWXPRYICFJW-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.84775
• LogD (pH = 7.4): -1.898701
• Log P: 1.0195968
• 摩尔折射率: 107.8694 cm^3
• 极化性: 42.472317 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: 0.6
• LOG S: -1.44
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5