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

• ChemBase编号: 355015
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1(C(=O)c2cnc(nc2)C(C)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)c1cnc(nc1)C(C)C
• InChI: InChI=1S/C20H33N5O2/c1-15(2)19-21-9-16(10-22-19)20(27)25-12-17(18(13-25)14-26)11-24-6-4-5-23(3)7-8-24/h9-10,15,17-18,26H,4-8,11-14H2,1-3H3/t17-,18-/m1/s1
• InChIKey: VIFSGINTNZRHSK-QZTJIDSGSA-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)pyrimidine-5-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-isopropylpyrimidine-5-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(2-isopropylpyrimidin-5-yl)carbonyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.720503
• LogD (pH = 7.4): -2.063295
• Log P: -0.0032361664
• 摩尔折射率: 108.2062 cm^3
• 极化性: 41.142223 Å^3
• 极化表面积: 72.8 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: 6
• 质子供体: 1
• Log P: -1.33
• LOG S: -2.11
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5