1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methylphenoxy)ethan-1-one

• ChemBase编号: 684626
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)COc2c(C)cccc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)COc1ccccc1C
• InChI: InChI=1S/C19H28N2O3/c1-15-6-2-3-7-18(15)24-14-19(23)21-11-16(17(12-21)13-22)10-20-8-4-5-9-20/h2-3,6-7,16-17,22H,4-5,8-14H2,1H3/t16-,17-/m1/s1
• InChIKey: HKHIVXDAZYTOJM-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone
• 别名: [(3R*,4R*)-1-[(2-methylphenoxy)acetyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.388439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4614053
• LogD (pH = 7.4): -1.1300156
• Log P: 0.9074321
• 摩尔折射率: 94.6744 cm^3
• 极化性: 36.766228 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.64
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6