1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-phenylethan-1-one

• ChemBase编号: 531999
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)Cc2ccccc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)Cc1ccccc1
• InChI: InChI=1S/C20H31N3O2/c1-21-8-5-9-22(11-10-21)13-18-14-23(15-19(18)16-24)20(25)12-17-6-3-2-4-7-17/h2-4,6-7,18-19,24H,5,8-16H2,1H3/t18-,19-/m1/s1
• InChIKey: WXSJIMQIHPBQSE-RTBURBONSA-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]-2-phenylethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-phenylethanone
• 别名: [(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(phenylacetyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4260907
• LogD (pH = 7.4): -1.8858036
• Log P: 0.21272881
• 摩尔折射率: 101.7675 cm^3
• 极化性: 39.534233 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: 0.52
• LOG S: -2.16
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5