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

• ChemBase编号: 638929
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CN2c3c(CC2)cccc3)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CN1CCc2c1cccc2
• InChI: InChI=1S/C20H29N3O3/c24-15-18-13-23(12-17(18)11-21-7-9-26-10-8-21)20(25)14-22-6-5-16-3-1-2-4-19(16)22/h1-4,17-18,24H,5-15H2/t17-,18-/m1/s1
• InChIKey: NJBMSKGOBZDDIG-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-indol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydroindol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-(2,3-dihydro-1H-indol-1-ylacetyl)-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5778594
• LogD (pH = 7.4): -0.11824548
• Log P: 0.07531643
• 摩尔折射率: 102.4417 cm^3
• 极化性: 39.038273 Å^3
• 极化表面积: 56.25 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: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.09
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5