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

• ChemBase编号: 756828
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)Cc2cc(O)ccc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C20H31N3O3/c1-21-6-3-7-22(9-8-21)12-17-13-23(14-18(17)15-24)20(26)11-16-4-2-5-19(25)10-16/h2,4-5,10,17-18,24-25H,3,6-9,11-15H2,1H3/t17-,18-/m1/s1
• InChIKey: KZVCJGRQDBULGF-QZTJIDSGSA-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-(3-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone
• 别名: 3-(2-{(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl}-2-oxoethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.775495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7252638
• LogD (pH = 7.4): -2.1756027
• Log P: -0.8317052
• 摩尔折射率: 103.7484 cm^3
• 极化性: 40.135685 Å^3
• 极化表面积: 67.25 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: 5
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.39
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 5