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

• ChemBase编号: 650388
• 分子式: C17H30N4OS
• 平均质量: 338.5113
• 单一同位素质量: 338.2140326
• SMILES: c1(nc(c(s1)C)C)N1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)c1sc(c(n1)C)C
• InChI: InChI=1S/C17H30N4OS/c1-13-14(2)23-17(18-13)21-10-15(16(11-21)12-22)9-20-6-4-5-19(3)7-8-20/h15-16,22H,4-12H2,1-3H3/t15-,16-/m1/s1
• InChIKey: IWLNTWOOWKBUAM-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4359124
• LogD (pH = 7.4): -0.8379132
• Log P: 1.1628886
• 摩尔折射率: 97.6024 cm^3
• 极化性: 37.070602 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -0.93
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4