[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 545393
• 分子式: C20H35N5OS
• 平均质量: 393.5898
• 单一同位素质量: 393.25623177
• SMILES: c1(ncc(s1)CN1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)N1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C20H35N5OS/c1-22-5-4-6-23(10-9-22)12-17-13-24(14-18(17)16-26)15-19-11-21-20(27-19)25-7-2-3-8-25/h11,17-18,26H,2-10,12-16H2,1H3/t17-,18-/m1/s1
• InChIKey: VRVDOTWAEUODPK-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-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): -5.1984534
• LogD (pH = 7.4): -2.221096
• Log P: 0.8652913
• 摩尔折射率: 113.8224 cm^3
• 极化性: 43.554653 Å^3
• 极化表面积: 46.08 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: 1
• Log P: -0.64
• LOG S: -0.52
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 6