2-{3-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 711454
• 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[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C20H29N3O3/c1-21(2)10-15-9-16(14-24)12-23(11-15)19(25)7-8-22-13-17-5-3-4-6-18(17)20(22)26/h3-6,15-16,24H,7-14H2,1-2H3/t15-,16+/m1/s1
• InChIKey: BSSWAMSXIIQITM-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-{3-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl}-3H-isoindol-1-one
• 别名: 2-{3-[(3R*,5S*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)-1-piperidinyl]-3-oxopropyl}-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 15.057396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5074272
• LogD (pH = 7.4): -2.2192063
• Log P: -0.12331436
• 摩尔折射率: 102.3558 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.63
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6