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

• ChemBase编号: 571165
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)CCc2ccc(cc2)O)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C21H33N3O3/c1-22-9-2-10-23(12-11-22)13-18-14-24(15-19(18)16-25)21(27)8-5-17-3-6-20(26)7-4-17/h3-4,6-7,18-19,25-26H,2,5,8-16H2,1H3/t18-,19-/m1/s1
• InChIKey: CFSQXXDBHYREIK-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]-3-(4-hydroxyphenyl)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-hydroxyphenyl)propan-1-one
• 别名: 4-(3-{(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl}-3-oxopropyl)phenol

理论计算性质

JChem

• Acid pKa: 9.80769
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2813632
• LogD (pH = 7.4): -1.733127
• Log P: -0.35968003
• 摩尔折射率: 108.3494 cm^3
• 极化性: 41.977886 Å^3
• 极化表面积: 67.25 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: 2
• Log P: 0.3
• LOG S: -2.92
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 6