[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 697100
• 分子式: C19H31N5OS
• 平均质量: 377.54734
• 单一同位素质量: 377.22493164
• SMILES: c12n(c(c(n1)C)CN1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)ccs2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C19H31N5OS/c1-15-18(24-8-9-26-19(24)20-15)13-23-11-16(17(12-23)14-25)10-22-5-3-4-21(2)6-7-22/h8-9,16-17,25H,3-7,10-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: FQYKNCPYCOXJJQ-IAGOWNOFSA-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-({6-methylimidazo[2,1-b][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-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(6-methylimidazo[2,1-b][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: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.06273
• LogD (pH = 7.4): -3.1318936
• Log P: -0.252656
• 摩尔折射率: 119.3104 cm^3
• 极化性: 41.416153 Å^3
• 极化表面积: 47.25 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: 1
• Log P: 1.36
• LOG S: -2.11
• 极化表面积: 47.25 Å^2
• 可自由旋转的化学键: 5