1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 567056
• 分子式: C19H32N4O2S
• 平均质量: 380.54798
• 单一同位素质量: 380.22459728
• SMILES: N1(C(=O)CCc2c(ncs2)C)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)CCc1scnc1C
• InChI: InChI=1S/C19H32N4O2S/c1-15-18(26-14-20-15)4-5-19(25)23-11-16(17(12-23)13-24)10-22-7-3-6-21(2)8-9-22/h14,16-17,24H,3-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: SDLDEGDVJCQPRO-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.059253
• LogD (pH = 7.4): -2.5186367
• Log P: -0.42010015
• 摩尔折射率: 106.1065 cm^3
• 极化性: 40.92115 Å^3
• 极化表面积: 59.91 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: -0.28
• LOG S: -3.04
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6