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

• ChemBase编号: 684493
• 分子式: C19H32N4O2S
• 平均质量: 380.54798
• 单一同位素质量: 380.22459728
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1csc(n1)C(C)C
• InChI: InChI=1S/C19H32N4O2S/c1-14(2)18-20-17(13-26-18)19(25)23-10-15(16(11-23)12-24)9-22-6-4-5-21(3)7-8-22/h13-16,24H,4-12H2,1-3H3/t15-,16-/m1/s1
• InChIKey: SNHKALXOVBGQTF-HZPDHXFCSA-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-(propan-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-isopropyl-1,3-thiazole-4-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9641204
• LogD (pH = 7.4): -1.3939041
• Log P: 0.6437934
• 摩尔折射率: 106.1946 cm^3
• 极化性: 40.725204 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.67
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5