3-(2,3-dihydro-1H-isoindol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 326119
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCN2Cc3c(C2)cccc3)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H31N3O3/c25-16-20-15-24(14-19(20)13-22-7-9-27-10-8-22)21(26)5-6-23-11-17-3-1-2-4-18(17)12-23/h1-4,19-20,25H,5-16H2/t19-,20-/m1/s1
• InChIKey: KAKAUSAOZVIMBI-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-isoindol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1,3-dihydroisoindol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
• 别名: [(3R*,4R*)-1-[3-(1,3-dihydro-2H-isoindol-2-yl)propanoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2227993
• LogD (pH = 7.4): -1.0042127
• Log P: -0.14297913
• 摩尔折射率: 106.5002 cm^3
• 极化性: 41.331944 Å^3
• 极化表面积: 56.25 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.21
• 极化表面积: 56.25 Å^2