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

• ChemBase编号: 569792
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(=O)c2ccc(cc2)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)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H35N3O2/c1-17(2)18-5-7-19(8-6-18)22(27)25-14-20(21(15-25)16-26)13-24-10-4-9-23(3)11-12-24/h5-8,17,20-21,26H,4,9-16H2,1-3H3/t20-,21-/m1/s1
• InChIKey: XOPHEJSYTAAAPA-NHCUHLMSSA-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-[4-(propan-2-yl)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-isopropylbenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(4-isopropylbenzoyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1580074
• LogD (pH = 7.4): -0.61413455
• Log P: 1.4775726
• 摩尔折射率: 111.9069 cm^3
• 极化性: 42.92233 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.66
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5