2-{3-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 353963
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CCN1Cc2c(C1=O)cccc2)C
• InChI: InChI=1S/C20H29N3O3/c1-3-21(2)10-16-12-23(13-17(16)14-24)19(25)8-9-22-11-15-6-4-5-7-18(15)20(22)26/h4-7,16-17,24H,3,8-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: BRFRVAXZLHHNMC-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-{3-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}-3H-isoindol-1-one
• 别名: 2-{3-[(3R*,4R*)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)-1-pyrrolidinyl]-3-oxopropyl}-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 15.05195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5908113
• LogD (pH = 7.4): -2.2896044
• Log P: -0.21107507
• 摩尔折射率: 102.5034 cm^3
• 极化性: 38.99935 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.75
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 7