[(3R,4R)-1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 680385
• 分子式: C19H32N4O2S
• 平均质量: 380.54798
• 单一同位素质量: 380.22459728
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)c(nc(s1)CC)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1sc(nc1C)CC
• InChI: InChI=1S/C19H32N4O2S/c1-4-17-20-14(2)18(26-17)19(25)23-11-15(16(12-23)13-24)10-22-7-5-6-21(3)8-9-22/h15-16,24H,4-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: JJZCOMINLPOEFA-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.77
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): -3.6349757
• LogD (pH = 7.4): -2.0696013
• Log P: -0.021233618
• 摩尔折射率: 106.3677 cm^3
• 极化性: 40.64738 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.417323
• 质子受体: 5